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Compound Detail

CHEMBL1479316

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O=Nc1ccc(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1479316
Phase Preclinical
Structure Type MOL
InChI Key RZWRYPGAUIOOMK-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
2.34
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.67
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 C9H6N2O2
MW 174.16
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.43

Activity Summary

IC50 9 meas. best 5.29
EC50 6 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.75 5.5 1770.0 3
X-box-binding protein 1
CHEMBL1741176
 IC50 5.29 5.29 5080.0 1
BJ
CHEMBL614358
 EC50 5.06 4.9467 8734.0 3
Unchecked
CHEMBL612545
 IC50 5.01 4.545 9805.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1770.0 nM 5.75 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 2070.0 nM 5.68 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
X-box-binding protein 1 IC50 = 5080.0 nM 5.29 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked EC50 = 8559.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 8734.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 9805.0 nM 5.01 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
BJ EC50 = 12937.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 12976.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 17770.0 nM 4.75 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 20030.0 nM 4.7 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 24621.0 nM 4.61 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 35604.0 nM 4.45 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 41410.0 nM 4.38 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 56260.0 nM 4.25 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 61320.0 nM 4.21 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine