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Compound Detail

CHEMBL1332756

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CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1332756
Phase Preclinical
Structure Type MOL
InChI Key JBYQCHQCGWMKCN-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
3.07
ALogP
5
HBA
2
HBD
105.4
PSA (Ų)
0.56
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 C18H15N3O4
MW 337.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.21

Activity Summary

EC50 7 meas. best 6.33
IC50 7 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.33 5.915 470.0 4
Unchecked
CHEMBL612545
 IC50 5.87 4.585 1352.0 4
BJ
CHEMBL614358
 EC50 5.77 5.2933 1702.0 3
HEK293
CHEMBL614818
 IC50 4.7 4.7 19764.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 470.0 nM 6.33 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 490.0 nM 6.31 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 1352.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 1702.0 nM 5.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1964.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 4940.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
BJ EC50 = 7229.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 10721.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
HEK293 IC50 = 19764.0 nM 4.7 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked IC50 = 47100.0 nM 4.33 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 72460.0 nM 4.14 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 98850.0 nM 4.0 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine