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Compound Detail

CHEMBL4792559

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COc1ccc([C@H]2Oc3ccc(/C=C/C(=O)OC(C)(C)C)cc3[C@@H]2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792559
Phase Preclinical
Structure Type MOL
InChI Key IUCUCDXHJVOZQL-CTDIQZSTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
5.29
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O4
MW 366.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.02

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.4 5.4 4010.0 1
L6
CHEMBL614793
 IC50 4.4 4.4 40100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 4010.0 nM 5.4 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... 32745819
L6 IC50 = 40100.0 nM 4.4 Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... 32745819

Literature References

PubMed DOI Target Context # Activities
32745819 10.1016/j.ejmech.2020.112493 Leishmania donovani 1
32745819 10.1016/j.ejmech.2020.112493 L6 1
32745819 10.1016/j.ejmech.2020.112493 Unchecked 1

Data from ChEMBL 36 via Core Engine