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Compound Detail

CHEMBL2088014

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

Basic Information

ChEMBL ID CHEMBL2088014
Phase Preclinical
Structure Type MOL
InChI Key QCRAHGZZLAXPCG-UHFFFAOYSA-N
16
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

315.7
MW (Da)
4.32
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 C14H9ClF3NO2
MW 315.68
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.53

Activity Summary

IC50 21 meas. best 7.42
EC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2094
 IC50 7.42 7.42 38.3 1
SARS-CoV-2
CHEMBL4303835
 IC50 6.89 6.655 128.0 2
HEK293
CHEMBL614818
 IC50 6.54 6.54 290.0 1
HepG2
CHEMBL395
 IC50 6.44 5.84 360.0 2
P2X purinoceptor 7
CHEMBL4805
 IC50 6.43 6.43 371.0 1
HL-60
CHEMBL383
 IC50 6.29 6.29 510.0 1
HCT-116
CHEMBL394
 IC50 6.17 6.17 670.0 1
Jurkat
CHEMBL397
 IC50 6.15 6.15 710.0 1
KG-1
CHEMBL612264
 IC50 6.13 6.13 740.0 1
Unchecked
CHEMBL612545
 IC50 6.1 5.9033 800.0 3
NALM-6
CHEMBL614187
 IC50 5.92 5.92 1210.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.88 5.88 1310.0 1
P2X purinoceptor 4
CHEMBL2104
 IC50 5.82 5.82 1500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.72 5.72 1890.0 1
MONO-MAC-6
CHEMBL2366062
 IC50 5.66 5.47 2200.0 2
ADMET
CHEMBL612558
 IC50 5.55 5.55 2800.0 1
Transmembrane protease serine 4
CHEMBL2331048
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 IC50 = 38.3 nM 7.42 Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... 32345019
SARS-CoV-2 IC50 = 128.0 nM 6.89 Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells ass... 33689873
HEK293 IC50 = 290.0 nM 6.54 Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... 26272032
HepG2 IC50 = 360.0 nM 6.44 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 24953953
P2X purinoceptor 7 IC50 = 371.0 nM 6.43 Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... 32345019
SARS-CoV-2 IC50 = 380.0 nM 6.42 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero cell... 35344901
HL-60 IC50 = 510.0 nM 6.29 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
HCT-116 IC50 = 670.0 nM 6.17 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 26272032
Jurkat IC50 = 710.0 nM 6.15 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
KG-1 IC50 = 740.0 nM 6.13 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
Unchecked IC50 = 800.0 nM 6.1 Inhibition of NS-1in Zika virus 33689873
NALM-6 IC50 = 1210.0 nM 5.92 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
SARS-CoV-2 EC50 = 1310.0 nM 5.88 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37058956
Unchecked IC50 = 1380.0 nM 5.86 Inhibition of envelope protein in Zika virus 33689873
P2X purinoceptor 4 IC50 = 1500.0 nM 5.82 Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... 32345019
Unchecked IC50 = 1800.0 nM 5.75 Antiviral activity against Zika virus infected in SNB-19 cells assessed as reduc... 33689873
NON-PROTEIN TARGET IC50 = 1890.0 nM 5.72 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28126437
MONO-MAC-6 IC50 = 2200.0 nM 5.66 Cytostatic activity against human MONO-MAC-6 cells assessed as reduction in cell... 28384546
ADMET IC50 = 2800.0 nM 5.55 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970
MONO-MAC-6 IC50 = 5300.0 nM 5.28 Cytostatic activity against human MONO-MAC-6 cells assessed as cell viability af... 26210507

Literature References

PubMed DOI Target Context # Activities
29773506 10.1016/j.bmcl.2018.05.011 Enterococcus faecalis 25
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium tuberculosis 14
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 8
25593095 10.1016/j.bmc.2014.12.019 Mycobacterium kansasii 6
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium kansasii 6
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium kansasii 6
26210507 10.1016/j.ejmech.2015.07.001 Unchecked 5
26210507 10.1016/j.ejmech.2015.07.001 Mycobacterium tuberculosis 4
24045008 10.1016/j.bmc.2013.08.029 Staphylococcus aureus 4
24953953 10.1016/j.bmc.2014.05.064 Unchecked 4
33689873 10.1016/j.bmcl.2021.127906 Unchecked 3
35344901 10.1016/j.ejmech.2022.114295 ADMET 3
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium avium 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium kansasii 2
26272032 10.1016/j.bmc.2015.07.001 HCT-116 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium avium 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium avium 2
25593095 10.1016/j.bmc.2014.12.019 Mycobacterium tuberculosis 2
25593095 10.1016/j.bmc.2014.12.019 Mycobacterium avium 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium tuberculosis 2

Data from ChEMBL 36 via Core Engine