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Compound Detail

CHEMBL4647764

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C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647764
Phase Preclinical
Structure Type MOL
InChI Key COGUZYALRYMQTD-LJQANCHMSA-N
12
Targets
15
Activities
1
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

525.7
MW (Da)
5.56
ALogP
8
HBA
2
HBD
100.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H31N5O3S2
MW 525.70
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.59

Activity Summary

IC50 15 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HAP1
CHEMBL4630777
 IC50 8.07 7.4025 8.4 4
CDK12/Cyclin K
CHEMBL4106169
 IC50 7.6 7.6 25.0 1
Cyclin-dependent kinase 13/Cyclin-K
CHEMBL4296067
 IC50 7.31 7.31 49.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.94 6.94 114.0 1
CDK2/Cyclin A1
CHEMBL3038470
 IC50 6.92 6.92 120.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.44 6.44 366.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.95 5.95 1130.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.83 5.83 1470.0 1
Cyclin-dependent kinase 14/Cyclin-Y
CHEMBL4296115
 IC50 5.5 5.5 3130.0 1
Cyclin-Y/Cyclin-dependent kinase 16
CHEMBL3885550
 IC50 5.42 5.42 3830.0 1
CDK8/Cyclin C
CHEMBL3038474
 IC50 5.35 5.35 4490.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.22 5.22 6020.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 162.22 ng.hr.mL-1 Mus musculus
AUC 393.63 ng.hr.mL-1 Mus musculus
AUC 412.44 ng.hr.mL-1 Mus musculus
CL 102.03 mL.min-1.kg-1 Mus musculus
Cmax 2497.62 nM Mus musculus
Cmax 1683.66 nM Mus musculus
Cmax 1058.59 nM Mus musculus
F 49.0 % Mus musculus
F 25.0 % Mus musculus
T1/2 0.17 hr Mus musculus
T1/2 0.15 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HAP1 IC50 = 8.414 nM 8.07 Antiproliferative activity against human HAP1 cells harboring CDK13 C1017S mutan... 32502343
HAP1 IC50 = 10.15 nM 7.99 Antiproliferative activity against human HAP1 cells measured after 72 hrs by Cel... 32502343
CDK12/Cyclin K IC50 = 25.0 nM 7.6 Inhibition of human CDK12/cyclin K using Pol2-CTD as substrate by [gamma-33P]ATP... 32502343
Cyclin-dependent kinase 13/Cyclin-K IC50 = 49.0 nM 7.31 Inhibition of human CDK13/cyclin K using Pol2-CTD as substrate by [gamma-33P]ATP... 32502343
CDK9/cyclin T1 IC50 = 114.0 nM 6.94 Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed ... 32502343
HAP1 IC50 = 115.7 nM 6.94 Antiproliferative activity against human HAP1 cells harboring CDK12 C1039S mutan... 32502343
CDK2/Cyclin A1 IC50 = 120.0 nM 6.92 Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 ... 32502343
HAP1 IC50 = 246.5 nM 6.61 Antiproliferative activity against human HAP1 cells harboring CDK12 C1039S/CDK13... 32502343
CDK3/Cyclin E IC50 = 366.0 nM 6.44 Inhibition of kinase tracer 236 binding to recombinant human full-length N-termi... 32502343
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1130.0 nM 5.95 Inhibition of recombinant human full-length GST/His-tagged CDK5/p25 expressed in... 32502343
Cyclin-dependent kinase 1/cyclin B1 IC50 = 1470.0 nM 5.83 Inhibition of recombinant human full-length His-tagged CDK1/cyclin B expressed i... 32502343
Cyclin-dependent kinase 14/Cyclin-Y IC50 = 3130.0 nM 5.5 Inhibition of kinase tracer 236 binding to recombinant human N-terminal GST-tagg... 32502343
Cyclin-Y/Cyclin-dependent kinase 16 IC50 = 3830.0 nM 5.42 Inhibition of kinase tracer 236 binding to recombinant human N-terminal GST-tagg... 32502343
CDK8/Cyclin C IC50 = 4490.0 nM 5.35 Inhibition of kinase tracer 236 binding to recombinant human full-length His-tag... 32502343
CDK7/Cyclin H/MNAT1 IC50 = 6020.0 nM 5.22 Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expre... 32502343

Literature References

PubMed DOI Target Context # Activities
32502343 10.1021/acs.jmedchem.9b01929 ADMET 14
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 12/13 11
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 12 11
32502343 10.1021/acs.jmedchem.9b01929 Unchecked 10
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 13 5
32502343 10.1021/acs.jmedchem.9b01929 HAP1 4
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 5/CDK5 activator 1 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-Y/Cyclin-dependent kinase 16 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 14/Cyclin-Y 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 13/Cyclin-K 1
32502343 10.1021/acs.jmedchem.9b01929 CDK12/Cyclin K 1
32502343 10.1021/acs.jmedchem.9b01929 CDK8/Cyclin C 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 6 1
32502343 10.1021/acs.jmedchem.9b01929 CDK2/Cyclin A1 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 4/cyclin D1 1
32502343 10.1021/acs.jmedchem.9b01929 CDK3/Cyclin E 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-dependent kinase 1/cyclin B1 1
32502343 10.1021/acs.jmedchem.9b01929 Cyclin-K 1
32502343 10.1021/acs.jmedchem.9b01929 CDK9/cyclin T1 1
32502343 10.1021/acs.jmedchem.9b01929 CDK7/Cyclin H/MNAT1 1

Data from ChEMBL 36 via Core Engine