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Compound Detail

CHEMBL3192432

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C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3192432
Phase Preclinical
Structure Type MOL
InChI Key BRPAABKVWTVIPX-LICLKQGHSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

273.7
MW (Da)
2.89
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12ClN3O
MW 273.72
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.94

Activity Summary

EC50 7 meas. best 7.19
IC50 6 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.19 6.0675 64.0 4
Unchecked
CHEMBL612545
 IC50 6.26 4.9 545.8 4
Kappa-type opioid receptor
CHEMBL237
 IC50 5.97 5.97 1060.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.83 5.83 1484.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.64 5.64 2263.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.63 5.63 2334.0 1
Streptococcus
CHEMBL612313
 EC50 5.13 5.13 7466.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 64.0 nM 7.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked IC50 = 545.83 nM 6.26 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 970.0 nM 6.01 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1043.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Kappa-type opioid receptor IC50 = 1060.0 nM 5.97 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Streptokinase A EC50 = 1484.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Type-1 angiotensin II receptor IC50 = 2263.0 nM 5.64 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Streptococcus sp. 'group A' EC50 = 2334.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 7466.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 8060.0 nM 5.09 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked IC50 = 28930.0 nM 4.54 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 33390.0 nM 4.48 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 48278.0 nM 4.32 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine