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Compound Detail

CHEMBL1528425

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O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1528425
Phase Preclinical
Structure Type MOL
InChI Key HIWSNFYJIAPVHH-UHFFFAOYSA-N
3
Targets
17
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.1
MW (Da)
4.35
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7Cl2NO3
MW 308.12
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.20

Activity Summary

EC50 9 meas. best 7.01
IC50 8 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.01 5.2983 98.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.33 5.6933 465.0 3
Unchecked
CHEMBL612545
 IC50 5.89 4.8886 1281.0 7
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.8 4.8 15800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 98.0 nM 7.01 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 465.0 nM 6.33 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
ATP-dependent molecular chaperone HSP82 EC50 = 1171.0 nM 5.93 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked IC50 = 1281.0 nM 5.89 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 2121.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 10139.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 11470.0 nM 4.94 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 11620.0 nM 4.93 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 11879.0 nM 4.92 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 14590.0 nM 4.84 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
ATP-dependent molecular chaperone HSP82 EC50 = 15274.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
C-C chemokine receptor type 6 IC50 = 15800.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Unchecked IC50 = 17340.0 nM 4.76 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 21640.0 nM 4.67 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 46500.0 nM 4.33 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 56687.0 nM 4.25 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine