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Compound Detail

CHEMBL2088012

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O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088012
Phase Preclinical
Structure Type MOL
InChI Key PVWWOFBIYKSBEX-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.1
MW (Da)
3.95
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H9Cl2NO2
MW 282.13
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2094
 IC50 6.7 6.7 199.0 1
HEK293
CHEMBL614818
 IC50 5.89 5.89 1300.0 1
Leishmania donovani
CHEMBL367
 IC50 5.68 5.68 2090.0 1
Unchecked
CHEMBL612545
 IC50 5.45 5.435 3590.0 2
HepG2
CHEMBL395
 IC50 4.66 4.66 21710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 IC50 = 199.0 nM 6.7 Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... 32345019
HEK293 IC50 = 1300.0 nM 5.89 Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... 26272032
Leishmania donovani IC50 = 2090.0 nM 5.68 Antileishmanial activity against Leishmania donovani amastigotes infected in J77... 36565533
Unchecked IC50 = 3590.0 nM 5.45 Inhibition of NS-1in Zika virus 33689873
Unchecked IC50 = 3770.0 nM 5.42 Inhibition of envelope protein in Zika virus 33689873
HepG2 IC50 = 21710.0 nM 4.66 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 24953953

Literature References

PubMed DOI Target Context # Activities
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium kansasii 6
24953953 10.1016/j.bmc.2014.05.064 Unchecked 4
24045008 10.1016/j.bmc.2013.08.029 Staphylococcus aureus 4
36565533 10.1016/j.ejmech.2022.114996 Leishmania donovani 3
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium avium 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium tuberculosis 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
33689873 10.1016/j.bmcl.2021.127906 Unchecked 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 2
36565533 10.1016/j.ejmech.2022.114996 ADMET 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium avium 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium tuberculosis 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium kansasii 2
24045008 10.1016/j.bmc.2013.08.029 Mycobacterium marinum 1
24953953 10.1016/j.bmc.2014.05.064 HepG2 1
26272032 10.1016/j.bmc.2015.07.001 Unchecked 1
24045008 10.1016/j.bmc.2013.08.029 Bacillus cereus 1
24045008 10.1016/j.bmc.2013.08.029 Mycobacterium kansasii 1
24045008 10.1016/j.bmc.2013.08.029 Clostridium perfringens 1
24045008 10.1016/j.bmc.2013.08.029 Pasteurella multocida 1

Data from ChEMBL 36 via Core Engine