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Compound Detail

CHEMBL49618

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CC(C)(C)c1cnc(CSc2cnc(NC(=O)[C@H]3CC[C@H](N)CC3)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49618
Phase Preclinical
Structure Type MOL
InChI Key MFPWMKHFMBARRG-HAQNSBGRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
4.18
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N4O2S2
MW 394.57
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.65

Activity Summary

IC50 2 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 49.0 nM 7.31 Antiproliferative effect against human A2780 cell line was determined in a whole... 15027863

Literature References

PubMed DOI Target Context # Activities
15027863 10.1021/jm0305568 Cyclin-dependent kinase 2/cyclin E 1
15027863 10.1021/jm0305568 A2780 1
15027863 10.1021/jm0305568 Mus musculus 1

Data from ChEMBL 36 via Core Engine