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Compound Detail

CHEMBL4438156

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CC1(C)CC(C)(C)c2cc(NC(=S)NNC(=O)c3ccccc3)ccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438156
Phase Preclinical
Structure Type MOL
InChI Key BHOFKHZUHOTXBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.6
MW (Da)
4.87
ALogP
3
HBA
3
HBD
53.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3OS2
MW 399.59
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 820.0 nM 6.09 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 30878829

Literature References

PubMed DOI Target Context # Activities
30878829 10.1016/j.ejmech.2019.03.010 A2780 2

Data from ChEMBL 36 via Core Engine