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Compound Detail

CHEMBL1334514

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NC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1334514
Phase Preclinical
Structure Type MOL
InChI Key MNLZEGLFNSDEOK-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
1.83
ALogP
5
HBA
1
HBD
103.6
PSA (Ų)
0.39
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 C13H12N4O3
MW 272.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.65

Activity Summary

EC50 5 meas. best 6.84
IC50 4 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.84 6.3225 143.0 4
Unchecked
CHEMBL612545
 IC50 6.17 5.8433 670.0 3
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.98 5.98 1048.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 5.02 5.02 9459.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 143.0 nM 6.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 201.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 223.0 nM 6.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 670.0 nM 6.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Krueppel-like factor 5 IC50 = 1048.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 1780.0 nM 5.75 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 2430.0 nM 5.61 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 7952.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase EC50 = 9459.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -

Data from ChEMBL 36 via Core Engine