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Compound Detail

CHEMBL5272948

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Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272948
Phase Preclinical
Structure Type MOL
InChI Key KQERORPUPHLRGX-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.05
ALogP
7
HBA
1
HBD
97.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N5O3S
MW 405.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

Ki 11 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 10.33 10.33 0.0 1
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.48 9.48 0.3 4
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.21 9.2025 0.6 4
Unchecked
CHEMBL612545
 Ki 7.74 7.74 18.2 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.41 7.41 39.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 Ki = 0.047 nM 10.33 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.33 nM 9.48 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.33 nM 9.48 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.33 nM 9.48 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.33 nM 9.48 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.61 nM 9.21 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.63 nM 9.2 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.63 nM 9.2 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.63 nM 9.2 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
Unchecked Ki = 18.2 nM 7.74 Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... 34110834
CDK9/cyclin T1 Ki = 39.1 nM 7.41 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