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Compound Detail

CHEMBL6021151

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CN1N=CC2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6021151
Phase Preclinical
Structure Type MOL
InChI Key PHZDWQYTFQOSSZ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.92
ALogP
8
HBA
2
HBD
118.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N7O2S
MW 425.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.7 8.7 2.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.52 8.52 3.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.96 7.96 11.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.64 7.64 23.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.58 7.58 26.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 7.52 7.52 30.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.39 7.39 41.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.64 6.64 231.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.06 6.06 875.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 2.0 nM 8.7 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 3.0 nM 8.52 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 11.0 nM 7.96 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 23.0 nM 7.64 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 26.0 nM 7.58 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 30.0 nM 7.52 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 = 231.0 nM 6.64 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 7 IC50 = 875.0 nM 6.06 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine