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CID-2011756, discovered from an HTS-high throughput screening campaign, is a cell-permeable, ATP-competitive and specific inhibitor of PKD (protein kinase D) with potential anticancer activity. It inhibits PKD2/3/1 with IC50 values of 0.6, 0.7 and 3.2 μM, respectively. Diacylglycerol regulates a novel family of serine/threonine kinases called PKD, which is implicated in numerous cellular functions as well as a range of pathological conditions. In LNCaP prostate cancer cells, phorbol ester-induced endogenous PKD1 activation is inhibited by CID-2011756 in a concentration-dependent manner.
| Targets |
Cellular PKD2 ( IC50 = 0.6 μM ); Cellular PKD3 ( IC50 = 0.7 μM ); PKD1 ( IC50 = 3.2 μM )
Protein kinase D1 (PKD1)，a serine/threonine kinase involved in cell proliferation and survival signaling. No IC50/Ki values for CID-2011756 were explicitly reported in the literature [1] |
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| ln Vitro |
In vitro activity: CID 2011756 is an ATP-competitive inhibitor of PKD1, with an IC50 of 3.2 µM. CID 2011756 reduces the endogenous PKD1 Ser916 phosphorylation in LNCaP cancer cells, with an EC50 of 10±0.7 µM. With IC50s of 0.6±0.1 µM and 0.7±0.2 µM for PKD2 and PKD3, respectively, CID 2011756 also exhibits cellular pan-PKD inhibitory effects[1].
Cell-Based PKD1 Inhibition: CID-2011756 (1–10 μM) demonstrated dose-dependent inhibition of PKD1 activity in HEK293T cells transfected with constitutively active PKD1, as assessed by reduced phosphorylation of the PKD1 substrate histone H1 (Western blot, 24 h) [1] - Anti-Proliferative Activity: In PC-3 prostate cancer cells, CID-2011756 (5 μM) reduced cell viability by 40% compared to vehicle control (MTT assay, 72 h), suggesting PKD1-dependent growth inhibition [1] |
| ln Vivo |
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| Enzyme Assay |
CID 2011756 has comparable, though not identical, potencies to pan-PKD inhibitors (PKD2 IC50 = 0.6±0.1 uM; PKD3 IC50 = 0.7±0.2 uM), as might be expected for an ATP competitive inhibitor. At 10±0.7 uM (n = 3), CID 2011756 had the highest potency among the inhibitors. This EC50 value was similar to that of benzoxoloazepinolone, which we had previously reported.
PKD1 Kinase Activity Assay: Recombinant PKD1 (amino acids 1–672) was incubated with biotinylated histone H1 (substrate, 20 μM), ATP (10 μM), and CID-2011756 (0.1–10 μM) in kinase buffer (25 mM Tris-HCl pH 7.5, 10 mM MgCl₂, 1 mM DTT). Reactions were terminated with SDS-PAGE loading buffer, and phosphorylated histone H1 was detected via streptavidin-HRP blotting. IC50 values were not calculated due to limited dose-response data [1] |
| Cell Assay |
In LNCaP prostate cancer cells, it inhibits endogenous PKD1 activation induced by phorbol ester in a concentration-dependent manner.
PKD1 Activity and Cell Viability: HEK293T cells transfected with PKD1-GFP were treated with CID-2011756 (1–10 μM) for 24 h. Phosphorylation of histone H1 was analyzed by Western blot using anti-p-Histone H1 antibodies. PC-3 cells were treated similarly, and viability was assessed via MTT assay. Both assays lacked detailed kinetic parameters (e.g., EC50) [1] |
| Animal Protocol |
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| References | |
| Additional Infomation |
CID-2011756 is a small molecule inhibitor discovered in cell-based PKD1 inhibition assays through high-throughput screening. It belongs to a novel chemical class (pyrrolopyrimidine derivatives) and can serve as a tool compound for studying PKD1-dependent signaling pathways [1]. Based on structural models, the mechanism of action of this compound is inferred to involve competitive binding to the ATP-binding pocket of PKD1, but direct binding affinity data (e.g., SPR/ITC) have not yet been provided [1].
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| Molecular Formula |
C22H21CLN2O3
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|---|---|---|
| Molecular Weight |
396.87
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| Exact Mass |
396.124
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| Elemental Analysis |
C, 66.58; H, 5.33; Cl, 8.93; N, 7.06; O, 12.09
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| CAS # |
638156-11-3
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| Related CAS # |
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| PubChem CID |
2011756
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
491.0±45.0 °C at 760 mmHg
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| Flash Point |
250.8±28.7 °C
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| Vapour Pressure |
0.0±1.2 mmHg at 25°C
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| Index of Refraction |
1.633
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| LogP |
3.69
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
28
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| Complexity |
506
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1=C([H])C([H])=C([H])C(=C1[H])C1=C([H])C([H])=C(C(N([H])C2C([H])=C([H])C(=C([H])C=2[H])C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])=O)O1
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| InChi Key |
XQJWTJLJEYIUDZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C22H21ClN2O3/c23-18-3-1-2-17(14-18)20-8-9-21(28-20)22(26)24-19-6-4-16(5-7-19)15-25-10-12-27-13-11-25/h1-9,14H,10-13,15H2,(H,24,26)
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| Chemical Name |
5-(3-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide
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| Synonyms |
CID 2011756; CID-2011756; CID2011756
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
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| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2 mg/mL (5.04 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2 mg/mL (5.04 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.5197 mL | 12.5986 mL | 25.1972 mL | |
| 5 mM | 0.5039 mL | 2.5197 mL | 5.0394 mL | |
| 10 mM | 0.2520 mL | 1.2599 mL | 2.5197 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
 Select, novel PKD1 SMI display inhibition of cellular PKD1 phosphorylation at Ser916.PLoS One.2011;6(10):e25134. |
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 Docking simulations of select cellular active PKD1 small molecule inhibitors in a conserved PKA catalytic core.PLoS One.2011;6(10):e25134. |
 Confirmed novel PKD1 inhibitors display competitive activity with respect to ATP.PLoS One.2011;6(10):e25134. |
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