Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2088011

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088011
Phase Preclinical
Structure Type MOL
InChI Key NXDGLRGDIKDWIF-UHFFFAOYSA-N
6
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

First in Class Prodrug

Extended Properties

Molecular Formula C13H9Cl2NO2
MW 282.13
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2094
 IC50 7.12 7.12 75.6 1
P2X purinoceptor 4
CHEMBL2104
 IC50 6.87 6.87 135.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 6.41 6.41 390.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 6.22 6.22 599.0 1
HEK293
CHEMBL614818
 IC50 5.78 5.78 1650.0 1
Leishmania donovani
CHEMBL367
 IC50 5.33 5.33 4620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 IC50 = 75.6 nM 7.12 Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... 32345019
P2X purinoceptor 4 IC50 = 135.0 nM 6.87 Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... 32345019
SARS-CoV-2 IC50 = 390.0 nM 6.41 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero cell... 35344901
P2X purinoceptor 7 IC50 = 599.0 nM 6.22 Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... 32345019
HEK293 IC50 = 1650.0 nM 5.78 Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... 26272032
Leishmania donovani IC50 = 4620.0 nM 5.33 Antileishmanial activity against Leishmania donovani amastigotes infected in J77... 36565533

Literature References

PubMed DOI Target Context # Activities
35344901 10.1016/j.ejmech.2022.114295 ADMET 4
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium avium 2
36565533 10.1016/j.ejmech.2022.114996 ADMET 2
35344901 10.1016/j.ejmech.2022.114295 Vero C1008 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 3 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 2 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 2
30929953 10.1016/j.bmcl.2019.03.022 Bifunctional dihydrofolate reductase-thymidylate synthase 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium kansasii 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium tuberculosis 2
30929953 10.1016/j.bmcl.2019.03.022 No relevant target 1
26272032 10.1016/j.bmc.2015.07.001 HEK293 1
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 4 1
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 7 1
35344901 10.1016/j.ejmech.2022.114295 SARS-CoV-2 1
26272032 10.1016/j.bmc.2015.07.001 Unchecked 1
35344901 10.1016/j.ejmech.2022.114295 No relevant target 1
36565533 10.1016/j.ejmech.2022.114996 Leishmania donovani 1
36565533 10.1016/j.ejmech.2022.114996 J774.A1 1
36565533 10.1016/j.ejmech.2022.114996 Vero 1

Data from ChEMBL 36 via Core Engine