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Compound Detail

CHEMBL5281860

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C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281860
Phase Preclinical
Structure Type MOL
InChI Key GUFBYMCWKSZUBS-IIBYNOLFSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
1.91
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29F2N5O4S
MW 485.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

Ki 11 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D1
CHEMBL2111455
 Ki 10.19 9.99 0.1 3
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 10.05 10.02 0.1 3
CDK4/Cyclin D3
CHEMBL3038472
 Ki 9.8 9.8 0.2 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 9.72 9.72 0.2 1
Unchecked
CHEMBL612545
 Ki 8.54 8.54 2.9 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
CDK6/cyclin D1 Ki = 0.064 nM 10.19 Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.09 nM 10.05 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.09 nM 10.05 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.11 nM 9.96 Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... 34110834
CDK6/cyclin D1 Ki = 0.13 nM 9.89 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.13 nM 9.89 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK4/Cyclin D3 Ki = 0.16 nM 9.8 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.16 nM 9.8 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
Cyclin-dependent kinase 4/cyclin D1 Ki = 0.19 nM 9.72 Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... 34110834
Unchecked Ki = 2.9 nM 8.54 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