Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1406270

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1406270
Phase Preclinical
Structure Type MOL
InChI Key UHGLMYOSMOEXLV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
2.32
ALogP
7
HBA
1
HBD
133.8
PSA (Ų)
0.43
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 C16H15N3O7
MW 361.31
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 7.07
IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.07 7.07 86.0 1
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 EC50 = 86.0 nM 7.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked IC50 = 195.0 nM 6.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -

Data from ChEMBL 36 via Core Engine