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Compound Detail

CHEMBL5816776

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

Basic Information

ChEMBL ID CHEMBL5816776
Phase Preclinical
Structure Type MOL
InChI Key GCZKEPXNHVTKDQ-DNVCBOLYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
1.24
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26FN5O4S
MW 439.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.32 8.9867 0.5 3
CDK6/cyclin D1
CHEMBL2111455
 Ki 8.62 8.3733 2.4 3
CDK4/Cyclin D3
CHEMBL3038472
 Ki 8.4 8.4 3.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.48 nM 9.32 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.48 nM 9.32 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 2.38 nM 8.62 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 2.38 nM 8.62 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK4/Cyclin D3 Ki = 3.94 nM 8.4 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 3.94 nM 8.4 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 4.75 nM 8.32 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 13.1 nM 7.88 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -

Data from ChEMBL 36 via Core Engine