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

CHEMBL2312822

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(Nc1ccc(F)cc1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312822
Phase Preclinical
Structure Type MOL
InChI Key KGEUKKXXCLMHDI-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

265.7
MW (Da)
3.44
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.87
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 C13H9ClFNO2
MW 265.67
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.71

Activity Summary

IC50 7 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 5.4767 400.0 3
P2X purinoceptor 1
CHEMBL2094
 IC50 6.04 6.04 907.0 1
HEK293
CHEMBL614818
 IC50 5.42 5.42 3840.0 1
ADMET
CHEMBL612558
 IC50 4.77 4.77 17000.0 1
HepG2
CHEMBL395
 IC50 4.58 4.58 26060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 Antiviral activity against Zika virus infected in SNB-19 cells assessed as reduc... 33689873
P2X purinoceptor 1 IC50 = 907.0 nM 6.04 Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... 32345019
HEK293 IC50 = 3840.0 nM 5.42 Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... 26272032
Unchecked IC50 = 8320.0 nM 5.08 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 11360.0 nM 4.95 Inhibition of NS-1in Zika virus 33689873
ADMET IC50 = 17000.0 nM 4.77 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970
HepG2 IC50 = 26060.0 nM 4.58 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
33689873 10.1016/j.bmcl.2021.127906 Unchecked 3
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium tuberculosis 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium avium 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
36565533 10.1016/j.ejmech.2022.114996 Vero 1
23211970 10.1016/j.bmc.2012.10.056 ADMET 1
36565533 10.1016/j.ejmech.2022.114996 J774.A1 1
36565533 10.1016/j.ejmech.2022.114996 Leishmania donovani 1
35344901 10.1016/j.ejmech.2022.114295 ADMET 1
35344901 10.1016/j.ejmech.2022.114295 Vero C1008 1
33689873 10.1016/j.bmcl.2021.127906 No relevant target 1
33689873 10.1016/j.bmcl.2021.127906 SNB-19 1
26272032 10.1016/j.bmc.2015.07.001 HEK293 1
26272032 10.1016/j.bmc.2015.07.001 Unchecked 1
24953953 10.1016/j.bmc.2014.05.064 HepG2 1
23211970 10.1016/j.bmc.2012.10.056 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine