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Compound Detail

CHEMBL1542886

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O=C(Nc1nnc(-c2cccs2)o1)c1cccc(Oc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1542886
Phase Preclinical
Structure Type MOL
InChI Key MBVQXROOHJHRLV-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.84
ALogP
6
HBA
1
HBD
77.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13N3O3S
MW 363.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.07

Activity Summary

IC50 8 meas. best 6.71
EC50 2 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.71 4.6143 195.0 7
Kappa-type opioid receptor
CHEMBL237
 IC50 5.01 5.01 9800.0 1
Unchecked
CHEMBL612545
 EC50 4.73 4.72 18610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 195.0 nM 6.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Kappa-type opioid receptor IC50 = 9800.0 nM 5.01 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 18610.0 nM 4.73 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 19600.0 nM 4.71 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 39904.0 nM 4.4 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 40770.0 nM 4.39 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 54600.0 nM 4.26 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 59630.0 nM 4.22 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 61120.0 nM 4.21 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 78590.0 nM 4.11 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine