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Compound Detail

CHEMBL5932925

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CC1C(=O)N(C)c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5932925
Phase Preclinical
Structure Type MOL
InChI Key FLIVKVQMXOAQAK-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.09
ALogP
7
HBA
2
HBD
123.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N6O3S
MW 454.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.4 8.4 4.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.4 8.4 4.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 7.82 7.82 15.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.68 7.68 21.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.54 7.54 29.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.48 7.48 33.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.16 7.16 69.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.73 6.73 186.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 4.0 nM 8.4 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 4.0 nM 8.4 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 15.0 nM 7.82 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 21.0 nM 7.68 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 29.0 nM 7.54 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 33.0 nM 7.48 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 69.0 nM 7.16 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 186.0 nM 6.73 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 7 IC50 = 250.0 nM 6.6 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine