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Compound Detail

CHEMBL3220300

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CC(=O)/C(=C\C=C\c1ccccc1)C(=O)OC(C)(C)C

Basic Information

ChEMBL ID CHEMBL3220300
Phase Preclinical
Structure Type MOL
InChI Key OFLURPCZFGJLPJ-XVNCSPBISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.56
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.28
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 C17H20O3
MW 272.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
IC50 4.33 4.33 46640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 46640.0 nM 4.33 Antiparasitic activity against Leishmania donovani S1 promastigotes assessed as ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20143G Leishmania donovani 2
- 10.1039/C2MD20143G Plasmodium falciparum 2
- 10.1039/C2MD20143G Nakaseomyces glabratus 1
- 10.1039/C2MD20143G Pichia kudriavzevii 1
- 10.1039/C2MD20143G Cryptococcus neoformans 1
- 10.1039/C2MD20143G Vero 1
- 10.1039/C2MD20143G Candida albicans 1
- 10.1039/C2MD20143G Aspergillus fumigatus 1

Data from ChEMBL 36 via Core Engine