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Compound Detail

CHEMBL260940

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C=CCc1ccc(OC(=O)c2ccc(F)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260940
Phase Preclinical
Structure Type MOL
InChI Key RETLNOCEJALVEO-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.78
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FO3
MW 286.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 5.14
EC50 2 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7200.0 1
Leishmania donovani
CHEMBL367
 IC50 4.21 4.21 61260.0 1
Leishmania donovani
CHEMBL367
 EC50 4.11 4.11 78410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7200.0 nM 5.14 Inhibition of soybean 15-lipoxygenase 17998164
Leishmania donovani IC50 = 61260.0 nM 4.21 Antileishmanial activity against Leishmania donovani MHOM/IN/AG/83 promastigotes... 28826085
Leishmania donovani EC50 = 78410.0 nM 4.11 Antileishmanial activity against Leishmania donovani MHOM/IN/AG/83 amastigotes i... 28826085

Literature References

PubMed DOI Target Context # Activities
28826085 10.1016/j.ejmech.2017.08.030 Peritoneal macrophage 3
28826085 10.1016/j.ejmech.2017.08.030 Leishmania donovani 2
28826085 10.1016/j.ejmech.2017.08.030 ADMET 2
17998164 10.1016/j.bmc.2007.10.016 Unchecked 1
17998164 10.1016/j.bmc.2007.10.016 No relevant target 1
28826085 10.1016/j.ejmech.2017.08.030 RAW264.7 1

Data from ChEMBL 36 via Core Engine