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Compound Detail

CHEMBL4586311

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COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)C(C)(C)CC(C)(C)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586311
Phase Preclinical
Structure Type MOL
InChI Key FZGLAQUAPTUPMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.80
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O4S
MW 415.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.5 5.5 3170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 3170.0 nM 5.5 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