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Compound Detail

CHEMBL2087251

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CO[C@@H]1C=C[C@]23C(=O)CN(Cc4cc5c(cc42)OCO5)[C@H]3C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087251
Phase Preclinical
Structure Type MOL
InChI Key UQKMNPMXAVRLTD-PJQXDXOGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
1.39
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO4
MW 299.33
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.79

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.13 4.13 73500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 73500.0 nM 4.13 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum F-32... 22910226

Literature References

PubMed DOI Target Context # Activities
22910226 10.1016/j.bmc.2012.07.036 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine