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Compound Detail

CHEMBL5964436

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

Basic Information

ChEMBL ID CHEMBL5964436
Phase Preclinical
Structure Type MOL
InChI Key GUYDOLZTUBMZKV-DYESRHJHSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
0.64
ALogP
9
HBA
3
HBD
137.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N5O5S
MW 465.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.44

Activity Summary

Ki 9 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.96 9.96 0.1 3
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.64 9.64 0.2 3
CDK4/Cyclin D3
CHEMBL3038472
 Ki 9.04 9.04 0.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.11 nM 9.96 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.11 nM 9.96 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.11 nM 9.96 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 0.23 nM 9.64 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.23 nM 9.64 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.23 nM 9.64 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK4/Cyclin D3 Ki = 0.92 nM 9.04 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.92 nM 9.04 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.92 nM 9.04 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -

Data from ChEMBL 36 via Core Engine