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Compound Detail

CHEMBL5402601

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C[C@H]1CCN1C(=O)c1ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402601
Phase Preclinical
Structure Type MOL
InChI Key WFFWCVAVKLHLGB-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
1.70
ALogP
6
HBA
1
HBD
95.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5O3S
MW 403.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

Ki 1 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.89 9.89 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.kg-1 Mus musculus
CL 3.9 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.13 nM 9.89 Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrat... 37736184

Literature References

PubMed DOI Target Context # Activities
37736184 10.1021/acsmedchemlett.3c00142 ADMET 2
37736184 10.1021/acsmedchemlett.3c00142 Cyclin-dependent kinase 2/cyclin E1 1
37736184 10.1021/acsmedchemlett.3c00142 Unchecked 1

Data from ChEMBL 36 via Core Engine