JNJ-3738 |
JNJ-3738 : Covalent Inhibitor of CDK7
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| CDK7 |
|
up to 1 uM
Selectivity
In Vitro Selectivity Assessment
Potency Assay Off-Target:
Selectivity within target family:
Good CDK familiy selectivity: Closest family member is CDK9 (45 % ...
Potency Cellular
In Vitro
CDK7
Mode of Action: Covalent Inhibitor
Structure-Activity-Relationship data available? No
Other Reference: Peer reviewed at SGC
In Vivo Validations
Mouse
Dose: 0.5 mg/Kg
Route of delivery:
Intravenous
Plasma half life:
1.49 h
Systemic clearance:
85 mL/min/kg
Volume of Distribution at Steady-State:
4.36 L/Kg
Other Reference: Peer reviewed at SGC
Dose: 5 mg/Kg
Route of delivery:
Oral
Cmax:
0.11 uM
Tmax:
1.67 h
Area Under the Curve::
0.43 mM*h
Bioavailability:
25%
Other Reference: Peer reviewed at SGC
Rat
Dose: 1 mg/Kg
Route of delivery:
Intravenous
Systemic clearance:
66 mL/min/Kg
Volume of Distribution at Steady-State:
2.96 L/Kg
Other Reference: Peer reviewed at SGC
Dose: 5 mg/Kg
Route of delivery:
Oral
Cmax:
0.11 uM
Tmax:
1.00 h
Area Under the Curve::
0.67 mM*h
Bioavailability:
29%
Other Reference: Peer reviewed at SGC
Dog
Dose: 1 mg/Kg
Route of delivery:
Intravenous
Plasma half life:
1.81 h
Systemic clearance:
19 mL/min/kg
Volume of Distribution at Steady-State:
2.82 L/Kg
Other Reference: Peer reviewed at SGC
Dose: 5 mg/Kg
Route of delivery:
Oral
Cmax:
0.33 uM
Tmax:
1.67 h
Area Under the Curve::
2.02 mM*h
Bioavailability:
27%
Other Reference: Peer reviewed at SGC
Negative Control Compounds
JNJ-6240
Notes: JNJ-6240: IC50 ~ 200 nM (KMATP app ~30 µM; fluorescent end-point assay); PD: Detection of p-RNA pol II Ser 5 in A549 cells after 3 hrs incubation with probe: IC50 > 10 µM; C312S mutant: IC50 > 10 µM
SMILES:
CC(N1CC(C1)N1CCC(CC1)c1cc(C)c2c(c1)Nc1c(c(ncn1)N1CCS(CC1)(=O)=O)[C@@H](C)O2)=O
Chemical Information
| Molecular Formula | C29H36N6O4S |
| SMILEs | CC#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1 |
| InChI | InChI=1S/C29H36N6O4S/c1-4-5-25(36)35-16-23(17-35)33-8-6-21(7-9-33)22-14-19(2)27-24(15-22)32-28-26(20(3)39-27)29(31-18-30-28)34-10-12-40(37,38)13-11-34/h14-15,18,20-21,23H,6-13,16-17H2,1-3H3,(H,30,31,32)/t20-/m1/s1 |
| Molecular weight | 564.25 Da |
| AlogP | 2.630320000000001 |
| HBond acceptors | 10 |
| HBond donors | 1 |
| Atoms | 76 |