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Compound Detail

CHEMBL1892375

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1892375
Phase Preclinical
Structure Type MOL
InChI Key KGYNGVVNFRUOOZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

247.7
MW (Da)
3.30
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.86
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 C13H10ClNO2
MW 247.68
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.34

Activity Summary

IC50 4 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 IC50 5.07 5.07 8590.0 1
HEK293
CHEMBL614818
 IC50 4.93 4.93 11810.0 1
ADMET
CHEMBL612558
 IC50 4.66 4.66 22000.0 1
Transmembrane protease serine 4
CHEMBL2331048
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 IC50 = 8590.0 nM 5.07 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero cell... 35344901
HEK293 IC50 = 11810.0 nM 4.93 Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... 26272032
ADMET IC50 = 22000.0 nM 4.66 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970
Transmembrane protease serine 4 IC50 = 50000.0 nM 4.3 Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ... 23414802

Literature References

PubMed DOI Target Context # Activities
29773506 10.1016/j.bmcl.2018.05.011 Enterococcus faecalis 8
35398731 10.1016/j.ejmech.2022.114318 Pseudomonas aeruginosa 4
24045008 10.1016/j.bmc.2013.08.029 Staphylococcus aureus 4
35344901 10.1016/j.ejmech.2022.114295 ADMET 2
35344901 10.1016/j.ejmech.2022.114295 Vero C1008 2
- 10.6019/CHEMBL3301361 No relevant target 1
37804994 10.1016/j.bmcl.2023.129498 SH-SY5Y 1
36565533 10.1016/j.ejmech.2022.114996 Leishmania donovani 1
35344901 10.1016/j.ejmech.2022.114295 SARS-CoV-2 1
29773506 10.1016/j.bmcl.2018.05.011 THP-1 1
26272032 10.1016/j.bmc.2015.07.001 HEK293 1
26272032 10.1016/j.bmc.2015.07.001 Unchecked 1
23211970 10.1016/j.bmc.2012.10.056 ADMET 1
24045008 10.1016/j.bmc.2013.08.029 Bacillus cereus 1
24045008 10.1016/j.bmc.2013.08.029 Clostridium perfringens 1
24045008 10.1016/j.bmc.2013.08.029 Pasteurella multocida 1
24045008 10.1016/j.bmc.2013.08.029 Mycolicibacterium smegmatis 1
24045008 10.1016/j.bmc.2013.08.029 Mycobacterium marinum 1
24045008 10.1016/j.bmc.2013.08.029 Mycobacterium kansasii 1
23414802 10.1016/j.bmcl.2013.01.055 Transmembrane protease serine 4 1

Data from ChEMBL 36 via Core Engine