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Compound Detail

CHEMBL5994705

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CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@@H]4CCC[C@@H](O)C4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5994705
Phase Preclinical
Structure Type MOL
InChI Key VXSBVQGQHGROBA-HZPDHXFCSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
1.10
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N5O4S
MW 421.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

Ki 9 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.59 9.59 0.3 3
CDK6/cyclin D1
CHEMBL2111455
 Ki 8.93 8.93 1.2 3
CDK4/Cyclin D3
CHEMBL3038472
 Ki 8.46 8.46 3.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.26 nM 9.59 CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.26 nM 9.59 CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.26 nM 9.59 CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... -
CDK6/cyclin D1 Ki = 1.17 nM 8.93 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 1.17 nM 8.93 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK6/cyclin D1 Ki = 1.17 nM 8.93 CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... -
CDK4/Cyclin D3 Ki = 3.43 nM 8.46 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 3.43 nM 8.46 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -
CDK4/Cyclin D3 Ki = 3.43 nM 8.46 CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... -

Data from ChEMBL 36 via Core Engine