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Compound Detail

CHEMBL1404109

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O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1404109
Phase Preclinical
Structure Type MOL
InChI Key LDPWBZHHZYNLBW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.66
ALogP
9
HBA
0
HBD
108.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11N3O5S2
MW 401.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.21

Activity Summary

IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.71 6.71 195.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 195.0 nM 6.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -

Data from ChEMBL 36 via Core Engine