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Compound Detail

CHEMBL4747638

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C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)CC4CC4)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747638
Phase Preclinical
Structure Type MOL
InChI Key XZKHOZLKTBKGNZ-XMSQKQJNSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
1.88
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N5O4S
MW 461.59
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

Ki 8 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.6 9.6 0.2 4
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.06 9.06 0.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.25 nM 9.6 Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (u... 33603963
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.25 nM 9.6 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.25 nM 9.6 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.25 nM 9.6 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 0.88 nM 9.06 Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as red... 33603963
CDK6/cyclin D1 Ki = 0.88 nM 9.06 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.88 nM 9.06 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.88 nM 9.06 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