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Compound Detail

CHEMBL1539205

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COc1cc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1539205
Phase Preclinical
Structure Type MOL
InChI Key GQJJNMSNWLLMTG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.73
ALogP
9
HBA
0
HBD
92.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O6S
MW 408.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.82

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