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Compound Detail

CHEMBL100896

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Fc1ccc(C2=C[C@H]3OC4(CCCC4)OO[C@@]3(c3ccc(F)cc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100896
Phase Preclinical
Structure Type MOL
InChI Key XOTXRFZXHHSRTQ-IFMALSPDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
5.26
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.67
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2O3
MW 370.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.52

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.0 nM 8.4 In vitro antimalarial activity for Plasmodium falciparum 15163175

Literature References

PubMed DOI Target Context # Activities
15163175 10.1021/jm030571c Plasmodium falciparum 1
15163175 10.1021/jm030571c Mus musculus 1
- 10.1039/C2MD00277A Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine