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Compound Detail

CHEMBL1532668

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Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]

Basic Information

ChEMBL ID CHEMBL1532668
Phase Preclinical
Structure Type MOL
InChI Key MZWTWPQGWLSURI-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

214.6
MW (Da)
1.37
ALogP
6
HBA
1
HBD
108.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H3ClN4O3
MW 214.57
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.64

Activity Summary

IC50 12 meas. best 5.67
EC50 2 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
IC50 5.67 5.67 2115.0 1
Unchecked
CHEMBL612545
EC50 5.65 5.605 2240.0 2
Toll-like receptor 9
CHEMBL5804
IC50 5.33 5.33 4733.0 1
X-box-binding protein 1
CHEMBL1741176
IC50 5.28 5.28 5240.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
IC50 5.23 5.23 5890.0 1
Unchecked
CHEMBL612545
IC50 5.23 4.6 5830.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 2115.0 nM 5.67 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Unchecked EC50 = 2240.0 nM 5.65 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 2730.0 nM 5.56 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Toll-like receptor 9 IC50 = 4733.0 nM 5.33 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
X-box-binding protein 1 IC50 = 5240.0 nM 5.28 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked IC50 = 5830.0 nM 5.23 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
DNA damage-inducible transcript 3 protein IC50 = 5890.0 nM 5.23 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked IC50 = 9110.0 nM 5.04 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 19649.0 nM 4.71 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 32600.0 nM 4.49 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 38400.0 nM 4.42 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 39830.0 nM 4.4 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 54110.0 nM 4.27 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 57650.0 nM 4.24 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine