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Compound Detail

CHEMBL4755392

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CS(=O)(=O)N1CC[C@@H](Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)[C@@H](F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755392
Phase Preclinical
Structure Type MOL
InChI Key HEPANBXIOOHVED-LSDHHAIUSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
2.34
ALogP
7
HBA
1
HBD
97.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClFN5O3S
MW 443.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

Ki 8 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D1
CHEMBL2111455
 Ki 8.65 8.65 2.2 4
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 7.2 7.2 63.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D1 Ki = 2.23 nM 8.65 Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as red... 33603963
CDK6/cyclin D1 Ki = 2.23 nM 8.65 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 2.23 nM 8.65 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 2.23 nM 8.65 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 63.24 nM 7.2 Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (u... 33603963
Cyclin-dependent kinase 2/cyclin E1 Ki = 63.2 nM 7.2 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 63.2 nM 7.2 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 63.2 nM 7.2 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -

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