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Compound Detail

CHEMBL5938366

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CC1C(=O)Nc2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5938366
Phase Preclinical
Structure Type MOL
InChI Key KJHOORCYJSBANN-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.07
ALogP
7
HBA
3
HBD
132.0
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 C21H24N6O3S
MW 440.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 9.0 9.0 1.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 9.0 9.0 1.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 8.7 8.7 2.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.22 8.22 6.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 8.15 8.15 7.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.24 7.24 57.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.08 7.08 83.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.83 6.83 147.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 1.0 nM 9.0 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1.0 nM 9.0 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 2.0 nM 8.7 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 6.0 nM 8.22 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 7.0 nM 8.15 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 10.0 nM 8.0 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 57.0 nM 7.24 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 7 IC50 = 83.0 nM 7.08 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 147.0 nM 6.83 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine