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Compound Detail

CHEMBL2179173

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O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179173
Phase Preclinical
Structure Type MOL
InChI Key FJIIZNKTKISOBM-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

316.6
MW (Da)
4.60
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.85
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 C13H8Cl3NO2
MW 316.57
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2094
 IC50 7.53 6.525 29.3 2
P2X purinoceptor 7
CHEMBL4805
 IC50 7.15 7.15 70.4 1
HEK293
CHEMBL614818
 IC50 6.16 6.16 700.0 1
P2X purinoceptor 4
CHEMBL2104
 IC50 6.15 6.15 712.0 1
ADMET
CHEMBL612558
 IC50 5.51 5.51 3100.0 1
Leishmania donovani
CHEMBL367
 IC50 5.42 5.42 3830.0 1
Transmembrane protease serine 4
CHEMBL2331048
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 IC50 = 29.3 nM 7.53 Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... 32345019
P2X purinoceptor 7 IC50 = 70.4 nM 7.15 Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... 32345019
HEK293 IC50 = 700.0 nM 6.16 Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... 26272032
P2X purinoceptor 4 IC50 = 712.0 nM 6.15 Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... 32345019
P2X purinoceptor 1 IC50 = 3030.0 nM 5.52 Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assesse... 32345019
ADMET IC50 = 3100.0 nM 5.51 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970
Leishmania donovani IC50 = 3830.0 nM 5.42 Antileishmanial activity against Leishmania donovani amastigotes infected in J77... 36565533
Transmembrane protease serine 4 IC50 = 19000.0 nM 4.72 Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ... 23414802

Literature References

PubMed DOI Target Context # Activities
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 7
30523084 10.1126/science.aat9446 Plasmodium berghei 4
36565533 10.1016/j.ejmech.2022.114996 ADMET 2
22970937 10.1021/jm3007596 Toxoplasma gondii 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 3 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 2 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
24831826 10.1021/jm5004733 Transcription factor Jun 2
26272032 10.1016/j.bmc.2015.07.001 HEK293 1
26272032 10.1016/j.bmc.2015.07.001 Unchecked 1
23414802 10.1016/j.bmcl.2013.01.055 Transmembrane protease serine 4 1
23211970 10.1016/j.bmc.2012.10.056 Mycobacterium tuberculosis 1
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 4 1
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 7 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
23211970 10.1016/j.bmc.2012.10.056 ADMET 1

Data from ChEMBL 36 via Core Engine