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Compound Detail

CHEMBL5269912

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

Basic Information

ChEMBL ID CHEMBL5269912
Phase Preclinical
Structure Type MOL
InChI Key JYXQKMTVNRMKPN-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
1.23
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N5O4S
MW 421.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

Ki 10 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.72 9.72 0.2 4
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 8.62 8.615 2.4 4
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 Ki 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D1 Ki = 0.19 nM 9.72 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.19 nM 9.72 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.19 nM 9.72 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.19 nM 9.72 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 2.42 nM 8.62 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 2.42 nM 8.62 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 2.42 nM 8.62 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 2.5 nM 8.6 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 15.0 nM 7.82 Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 29.0 nM 7.54 Inhibition of CDK1/Cyclin-A2 (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