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Compound Detail

CHEMBL2071229

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COc1ccc(OC)c2c(O)cc(C)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071229
Phase Preclinical
Structure Type MOL
InChI Key MNKGODVTPDJAHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

218.2
MW (Da)
2.87
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H14O3
MW 218.25
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.78

Activity Summary

IC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania major
CHEMBL612879
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania major IC50 = 38000.0 nM 4.42 Antileishmanial activity against Leishmania major promastigotes incubated for 48... 22858297

Literature References

PubMed DOI Target Context # Activities
22858297 10.1016/j.bmc.2012.06.055 Leishmania major 1
22858297 10.1016/j.bmc.2012.06.055 RAW264.7 1
22858297 10.1016/j.bmc.2012.06.055 Unchecked 1

Data from ChEMBL 36 via Core Engine