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Compound Detail

CHEMBL4763871

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C[C@]1(O)CCC[C@@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)c4nccs4)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763871
Phase Preclinical
Structure Type MOL
InChI Key OFUSTOXZRPWIMF-KKSFZXQISA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
1.99
ALogP
10
HBA
2
HBD
130.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O4S2
MW 490.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.90

Activity Summary

Ki 8 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 8.13 8.13 7.3 4
CDK6/cyclin D1
CHEMBL2111455
 Ki 8.02 8.02 9.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 7.32 nM 8.13 Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (u... 33603963
Cyclin-dependent kinase 2/cyclin E1 Ki = 7.32 nM 8.13 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 7.32 nM 8.13 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 7.32 nM 8.13 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 9.59 nM 8.02 Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as red... 33603963
CDK6/cyclin D1 Ki = 9.59 nM 8.02 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 9.59 nM 8.02 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 9.59 nM 8.02 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -

Literature References

PubMed DOI Target Context # Activities
33603963 10.1021/acsmedchemlett.1c00017 CDK6/cyclin D1 1
33603963 10.1021/acsmedchemlett.1c00017 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine