MSC2530818 |
MSC2530818 : Inhibitor of CDK8, CDK19
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| CDK8 |
|
|
| CDK19 |
|
Inhibitor
up to 1 uM
Selectivity
In Vitro Selectivity Assessment
Potency Assay Off-Target:
Minimal activity in the CEREP panel, being active on the dopamine transporter (IC50 = 8.5 μM) as the ...
In Vitro Selectivity Assessment
Potency Assay Off-Target:
Testing against a 264 kinase panel gave inhibition of only a single kinase by more than 50% at 1 μM ...
Potency Cellular
In Vitro
CDK8
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? Yes
DOI Reference: 10.1021/acs.jmedchem.6b00597
CDK19
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? Yes
DOI Reference: 10.1021/acs.jmedchem.6b00597
In Vivo Validations
Mouse
Dose: 0.2 mg/Kg IV, 0.5 mg/Kg PO
Route of delivery:
Intravenous, Oral
Plasma half life:
0.45 h
Systemic clearance:
1.37 L/h/kg
Fb :
87%
Bioavailability:
25%
Volume of Distribution at Steady-State:
0.59 L/Kg
DOI Reference: 10.1021/acs.jmedchem.6b00597
Rat
Dose: 0.2 mg/Kg IV, 0.5 mg/Kg PO
Route of delivery:
Intravenous, Oral
Plasma half life:
0.86 h
Systemic clearance:
1.50 L/h/Kg
Fb :
81%
Bioavailability:
66%
Volume of Distribution at Steady-State:
1.62 L/Kg
DOI Reference: 10.1021/acs.jmedchem.6b00597
Dog
Dose: 0.2 mg/Kg IV, 0.5 mg/Kg PO
Route of delivery:
Intravenous, Oral
Plasma half life:
0.83 h
Systemic clearance:
1.35 L/h/Kg
Fb :
50%
Bioavailability:
39%
Volume of Distribution at Steady-State:
1.47 L/Kg
DOI Reference: 10.1021/acs.jmedchem.6b00597
Negative Control Compounds
MSC2530819
Notes: CDK8 IC50 590 nM in biochemical assay
SMILES:
CC1=C2C=C(C=NC2=NN1)C(=O)N1CCC[C@@H]1C1=CC=C(Cl)C=C1
Chemical Information
| Molecular Formula | C18H17ClN4O |
| SMILEs | Cc1n[nH]c2ncc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12 |
| InChI | InChI=1S/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/m0/s1 |
| Molecular weight | 340.11 Da |
| AlogP | 3.897020000000002 |
| HBond acceptors | 5 |
| HBond donors | 1 |
| Atoms | 41 |