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Compound Detail

CHEMBL2338696

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O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338696
Phase Preclinical
Structure Type MOL
InChI Key OWGDIPHHKWBGJY-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

383.7
MW (Da)
5.34
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8ClF6NO2
MW 383.68
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.26

Activity Summary

IC50 13 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2094
 IC50 7.64 6.04 23.1 4
P2X purinoceptor 7
CHEMBL4805
 IC50 6.71 6.71 196.0 1
HL-60
CHEMBL383
 IC50 6.7 6.7 200.0 1
P2X purinoceptor 4
CHEMBL2104
 IC50 6.68 6.68 209.0 1
Jurkat
CHEMBL397
 IC50 6.24 6.24 570.0 1
KG-1
CHEMBL612264
 IC50 6.21 6.21 620.0 1
NALM-6
CHEMBL614187
 IC50 6.07 6.07 850.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2530.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.02 5.02 9550.0 1
Transmembrane protease serine 4
CHEMBL2331048
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.65 hr Homo sapiens
T1/2 0.53 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 IC50 = 23.1 nM 7.64 Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... 32345019
P2X purinoceptor 7 IC50 = 196.0 nM 6.71 Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... 32345019
HL-60 IC50 = 200.0 nM 6.7 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
P2X purinoceptor 4 IC50 = 209.0 nM 6.68 Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... 32345019
Jurkat IC50 = 570.0 nM 6.24 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
KG-1 IC50 = 620.0 nM 6.21 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
NALM-6 IC50 = 850.0 nM 6.07 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
P2X purinoceptor 1 IC50 = 1140.0 nM 5.94 Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assesse... 32345019
Unchecked IC50 = 2530.0 nM 5.6 Inhibition of KIX-RLucN fused CBP (unknown origin) binding to KID-RLucC fused CR... 31253529
P2X purinoceptor 1 IC50 = 4800.0 nM 5.32 Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assesse... 32345019
P2X purinoceptor 1 IC50 = 5470.0 nM 5.26 Antagonist activity P2X1 receptor in human platelets assessed as inhibition of A... 32345019
NON-PROTEIN TARGET IC50 = 9550.0 nM 5.02 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28126437
Transmembrane protease serine 4 IC50 = 12000.0 nM 4.92 Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ... 23414802

Literature References

PubMed DOI Target Context # Activities
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium kansasii 6
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 5
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium tuberculosis 2
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium avium 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 3 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 2 2
31253529 10.1016/j.bmcl.2019.06.023 ADMET 2
31253529 10.1016/j.bmcl.2019.06.023 Unchecked 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 7 1
23414802 10.1016/j.bmcl.2013.01.055 Transmembrane protease serine 4 1
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 4 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
28126437 10.1016/j.bmc.2017.01.016 Unchecked 1
28126437 10.1016/j.bmc.2017.01.016 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine