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Compound Detail

CHEMBL1989973

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COC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)OC)[C@@H](c1ccc(O)cc1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1989973
Phase Preclinical
Structure Type MOL
InChI Key OHPHDTVMEYVQCA-NSEXEMKPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.97
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18O6
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.20

Activity Summary

IC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.11 5.11 7840.0 1
L6
CHEMBL614793
 IC50 4.63 4.63 23200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 7840.0 nM 5.11 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... 32745819
L6 IC50 = 23200.0 nM 4.63 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