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Compound Detail

CHEMBL2112653

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C[C@H](C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112653
Phase Preclinical
Structure Type MOL
InChI Key FIZSPBCJAWUURL-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.46
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O2S2
MW 401.56
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 60.0 nM 7.22 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313

Literature References

PubMed DOI Target Context # Activities
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2/cyclin E 1

Data from ChEMBL 36 via Core Engine