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Compound Detail

CHEMBL4576143

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CC1(C)CC(C)(C)c2cc(NC(=S)Nc3cccc([N+](=O)[O-])c3)ccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4576143
Phase Preclinical
Structure Type MOL
InChI Key QNLATUKQRZWOEQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.96
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O2S2
MW 401.56
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.23 5.23 5880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 5880.0 nM 5.23 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