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Compound Detail

CHEMBL1569910

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Cc1ccc2[nH]c(/C(C#N)=C\c3ccc([N+](=O)[O-])o3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1569910
Phase Preclinical
Structure Type MOL
InChI Key KYFKUQZHXQMABC-YFHOEESVSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
3.44
ALogP
5
HBA
1
HBD
108.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10N4O3
MW 294.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.01

Activity Summary

EC50 8 meas. best 6.41
IC50 5 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.41 5.8929 387.0 7
Protein RecA
CHEMBL1741171
 EC50 6.34 6.34 454.0 1
Unchecked
CHEMBL612545
 IC50 5.31 4.49 4858.0 4
Catenin beta-1
CHEMBL5866
 IC50 5.04 5.04 9060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 387.0 nM 6.41 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Protein RecA EC50 = 454.0 nM 6.34 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 604.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1021.0 nM 5.99 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1038.0 nM 5.98 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1250.0 nM 5.9 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 3010.0 nM 5.52 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 4858.0 nM 5.31 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked EC50 = 5847.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Catenin beta-1 IC50 = 9060.0 nM 5.04 PUBCHEM_BIOASSAY: High Throughput Imaging Assay for Beta-Casein. High Throughput... -
Unchecked IC50 = 23261.0 nM 4.63 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 95950.0 nM 4.02 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 99130.0 nM 4.0 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine