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Compound Detail

CHEMBL5808524

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NS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NC4O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5808524
Phase Preclinical
Structure Type MOL
InChI Key DQBASRYERZQRJJ-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
1.60
ALogP
8
HBA
4
HBD
152.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6O4S
MW 442.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.78

Activity Summary

IC50 10 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 9.8 9.8 0.2 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 9.47 9.47 0.3 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 9.17 9.17 0.7 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 9.1 9.1 0.8 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 9.03 9.03 0.9 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.85 8.85 1.4 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 8.66 8.66 2.2 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.51 8.51 3.1 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.12 8.12 7.5 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 0.16 nM 9.8 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 0.34 nM 9.47 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 0.68 nM 9.17 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 0.8 nM 9.1 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 0.94 nM 9.03 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 1.4 nM 8.85 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 2.2 nM 8.66 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 3.1 nM 8.51 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 7.5 nM 8.12 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 7 IC50 = 560.0 nM 6.25 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine