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Compound Detail

CHEMBL1958251

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O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1958251
Phase Preclinical
Structure Type MOL
InChI Key XBMCOYHOYXSRDF-LZYBPNLTSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

275.7
MW (Da)
2.20
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.67
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 C13H10ClN3O2
MW 275.69
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.80

Activity Summary

IC50 7 meas. best 4.76
EC50 6 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.29 5.08 5120.0 3
Probable G-protein coupled receptor 174
CHEMBL3562167
 EC50 5.25 5.25 5600.0 3
Unchecked
CHEMBL612545
 IC50 4.76 4.625 17280.0 6
Aminopeptidase N
CHEMBL4117
 IC50 4.65 4.65 22320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 5120.0 nM 5.29 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Probable G-protein coupled receptor 174 EC50 = 5600.0 nM 5.25 Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nucl... -
Probable G-protein coupled receptor 174 EC50 = 5600.0 nM 5.25 Antagonist activity at human GPR174 by CRA -
Probable G-protein coupled receptor 174 EC50 = 5600.0 nM 5.25 Allosteric modulator activity at human GPR174 by CRA -
Unchecked EC50 = 6130.0 nM 5.21 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 17280.0 nM 4.76 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked EC50 = 18094.0 nM 4.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 19650.0 nM 4.71 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 20570.0 nM 4.69 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 22017.0 nM 4.66 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Aminopeptidase N IC50 = 22320.0 nM 4.65 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
Unchecked IC50 = 31150.0 nM 4.51 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 38000.0 nM 4.42 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
22361685 10.1016/j.ejmech.2012.01.056 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine