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Compound Detail

CHEMBL4743796

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C[C@@H]1CC[C@H]2C(C)(CO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743796
Phase Preclinical
Structure Type MOL
InChI Key HTFOUQNUBKRUNT-VZXFBVIMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
1.98
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24O5
MW 284.35
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 3.63

Activity Summary

IC50 2 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.39 8.26 4.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.1 nM 8.39 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 32987134
Plasmodium falciparum IC50 = 7.4 nM 8.13 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 32987134

Literature References

PubMed DOI Target Context # Activities
32987134 10.1016/j.bmcl.2020.127581 Unchecked 3
32987134 10.1016/j.bmcl.2020.127581 Plasmodium falciparum 2
32987134 10.1016/j.bmcl.2020.127581 Leishmania donovani 2
32987134 10.1016/j.bmcl.2020.127581 CHO 1
32987134 10.1016/j.bmcl.2020.127581 Leishmania major 1

Data from ChEMBL 36 via Core Engine