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Compound Detail

CHEMBL5837976

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NS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CC(=O)N4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5837976
Phase Preclinical
Structure Type MOL
InChI Key IAPISFUJUUDVNW-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.82
ALogP
7
HBA
3
HBD
132.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6O3S
MW 426.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.93

Activity Summary

IC50 10 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 9.4 9.4 0.4 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 9.3 9.3 0.5 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 8.89 8.89 1.3 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 8.85 8.85 1.4 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 8.55 8.55 2.8 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 8.43 8.43 3.7 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.35 8.35 4.5 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.39 7.39 41.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 7.01 7.01 98.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 0.4 nM 9.4 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 0.5 nM 9.3 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1.3 nM 8.89 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 1.4 nM 8.85 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 2.8 nM 8.55 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 3.7 nM 8.43 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 4.5 nM 8.35 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 41.0 nM 7.39 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 98.0 nM 7.01 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 7 IC50 = 200.0 nM 6.7 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine