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Compound Detail

CHEMBL4796501

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CS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796501
Phase Preclinical
Structure Type MOL
InChI Key YEMOJJTZJLWRNY-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
2.40
ALogP
7
HBA
1
HBD
97.2
PSA (Ų)
0.81
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 C18H24ClN5O3S
MW 425.94
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

Ki 17 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 9.52 9.52 0.3 1
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.51 9.496 0.3 5
CDK4/Cyclin D3
CHEMBL3038472
 Ki 9.18 9.18 0.7 4
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 8.85 8.844 1.4 5
Unchecked
CHEMBL612545
 Ki 7.48 7.48 33.3 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.27 7.27 53.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 Ki = 0.3 nM 9.52 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.31 nM 9.51 Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as red... 33603963
CDK6/cyclin D1 Ki = 0.31 nM 9.51 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.31 nM 9.51 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.31 nM 9.51 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.36 nM 9.44 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK4/Cyclin D3 Ki = 0.66 nM 9.18 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.66 nM 9.18 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.66 nM 9.18 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.66 nM 9.18 Inhibition of non-phosphorylated CDK4/Cyclin D3 (unknown origin) assessed as red... 33603963
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.4 nM 8.85 Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (u... 33603963
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.4 nM 8.85 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.4 nM 8.85 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.4 nM 8.85 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.5 nM 8.82 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 33.3 nM 7.48 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 53.2 nM 7.27 Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate... 34110834

Literature References

PubMed DOI Target Context # Activities
34110834 10.1021/acs.jmedchem.1c00159 Unchecked 2
33603963 10.1021/acsmedchemlett.1c00017 CDK4/Cyclin D3 1
33603963 10.1021/acsmedchemlett.1c00017 CDK6/cyclin D1 1
33603963 10.1021/acsmedchemlett.1c00017 Cyclin-dependent kinase 2/cyclin E1 1
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 2/cyclin E1 1
34110834 10.1021/acs.jmedchem.1c00159 Cyclin-dependent kinase 4/cyclin D1 1
34110834 10.1021/acs.jmedchem.1c00159 CDK6/cyclin D1 1
34110834 10.1021/acs.jmedchem.1c00159 CDK9/cyclin T1 1
34110834 10.1021/acs.jmedchem.1c00159 ADMET 1

Data from ChEMBL 36 via Core Engine