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Compound Detail

CHEMBL5269336

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CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269336
Phase Preclinical
Structure Type MOL
InChI Key NIVRVOZNYYXNJT-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
2.52
ALogP
7
HBA
1
HBD
97.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29N5O3S
MW 419.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

Ki 11 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.46 9.455 0.3 4
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 9.25 9.25 0.6 1
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.02 8.9975 1.0 4
Unchecked
CHEMBL612545
 Ki 8.17 8.17 6.7 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.35 nM 9.46 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.35 nM 9.46 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.35 nM 9.46 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.36 nM 9.44 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 4/cyclin D1 Ki = 0.56 nM 9.25 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.96 nM 9.02 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.96 nM 9.02 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.96 nM 9.02 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 1.17 nM 8.93 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 6.7 nM 8.17 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 8.0 nM 8.1 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
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