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Compound Detail

CHEMBL1423192

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O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1423192
Phase Preclinical
Structure Type MOL
InChI Key WADXPDDPAAFLRR-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
1.87
ALogP
5
HBA
3
HBD
138.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11N3O6
MW 329.27
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.38

Activity Summary

EC50 7 meas. best 6.94
IC50 3 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.94 6.1525 115.0 4
Unchecked
CHEMBL612545
 IC50 6.02 5.695 946.0 2
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.01 6.01 984.0 1
Jurkat
CHEMBL397
 IC50 5.8 5.8 1570.0 1
BJ
CHEMBL614358
 EC50 5.14 4.965 7230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 115.0 nM 6.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 126.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 946.0 nM 6.02 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Luciferin 4-monooxygenase EC50 = 984.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Jurkat IC50 = 1570.0 nM 5.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked EC50 = 2087.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 4300.0 nM 5.37 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
BJ EC50 = 7230.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 8067.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 16224.0 nM 4.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine