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Compound Detail

CHEMBL2313135

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O=C(Nc1ccccc1C(F)(F)F)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313135
Phase Preclinical
Structure Type MOL
InChI Key CBUMIHFDVHEEJX-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
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 -1.62

Activity Summary

IC50 3 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.12 5.0 7600.0 2
ADMET
CHEMBL612558
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7600.0 nM 5.12 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 13050.0 nM 4.88 Inhibition of NS-1in Zika virus 33689873
ADMET IC50 = 19000.0 nM 4.72 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970

Literature References

PubMed DOI Target Context # Activities
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 2
33689873 10.1016/j.bmcl.2021.127906 Unchecked 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
23211970 10.1016/j.bmc.2012.10.056 ADMET 1
23211970 10.1016/j.bmc.2012.10.056 Mycobacterium tuberculosis 1
33689873 10.1016/j.bmcl.2021.127906 No relevant target 1

Data from ChEMBL 36 via Core Engine