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Compound Detail

CHEMBL4745424

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

Basic Information

ChEMBL ID CHEMBL4745424
Phase Preclinical
Structure Type MOL
InChI Key VREHUSQUFDGUCU-DYESRHJHSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
1.17
ALogP
9
HBA
2
HBD
141.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N6O4S
MW 460.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.73

Activity Summary

Ki 12 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.8 9.8 0.2 4
CDK6/cyclin D1
CHEMBL2111455
 Ki 9.74 9.74 0.2 4
CDK4/Cyclin D3
CHEMBL3038472
 Ki 9.47 9.47 0.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.16 nM 9.8 Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (u... 33603963
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.16 nM 9.8 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.16 nM 9.8 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.16 nM 9.8 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 0.18 nM 9.74 Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as red... 33603963
CDK6/cyclin D1 Ki = 0.18 nM 9.74 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.18 nM 9.74 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 0.18 nM 9.74 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK4/Cyclin D3 Ki = 0.34 nM 9.47 Inhibition of non-phosphorylated CDK4/Cyclin D3 (unknown origin) assessed as red... 33603963
CDK4/Cyclin D3 Ki = 0.34 nM 9.47 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.34 nM 9.47 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 0.34 nM 9.47 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -

Literature References

PubMed DOI Target Context # Activities
33603963 10.1021/acsmedchemlett.1c00017 CDK4/Cyclin D3 1
33603963 10.1021/acsmedchemlett.1c00017 CDK6/cyclin D1 1
33603963 10.1021/acsmedchemlett.1c00017 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine