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Compound Detail

CHEMBL1580083

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O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1580083
Phase Preclinical
Structure Type MOL
InChI Key JZYMFMJJBMGPQE-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
3.43
ALogP
5
HBA
1
HBD
98.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O4
MW 323.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 4.4
EC50 2 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.81 5.605 1540.0 2
Unchecked
CHEMBL612545
 IC50 4.4 4.245 39545.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 4020.0 nM 5.4 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 39545.0 nM 4.4 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 80300.0 nM 4.09 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine