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Compound Detail

CHEMBL5932479

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CN1NC(=O)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5932479
Phase Preclinical
Structure Type MOL
InChI Key YQOZFMRCEONJEU-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
1.96
ALogP
8
HBA
3
HBD
135.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N7O3S
MW 441.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.04 8.04 9.2 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.89 7.89 13.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.55 7.55 28.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.23 7.23 59.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.06 7.06 88.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 6.92 6.92 120.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.85 6.85 140.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.8 6.8 160.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 9.2 nM 8.04 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 13.0 nM 7.89 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 28.0 nM 7.55 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 59.0 nM 7.23 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 88.0 nM 7.06 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 120.0 nM 6.92 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 140.0 nM 6.85 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 160.0 nM 6.8 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 180.0 nM 6.75 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine