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Compound Detail

CHEMBL5270134

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Oc1ccc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)cc1CN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270134
Phase Preclinical
Structure Type MOL
InChI Key BXMMKKIRYCLIMF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
5.40
ALogP
6
HBA
1
HBD
60.4
PSA (Ų)
0.62
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37NO5
MW 455.60
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.41

Activity Summary

IC50 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.32 8.32 4.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.8 nM 8.32 Antimalarial activity against Plasmodium falciparum K1 33508479
Plasmodium falciparum IC50 = 4.8 nM 8.32 Antimalarial activity against Plasmodium falciparum NF54 33508479

Literature References

PubMed DOI Target Context # Activities
33508479 10.1016/j.ejmech.2021.113193 Plasmodium falciparum 2
33508479 10.1016/j.ejmech.2021.113193 Plasmodium berghei 2

Data from ChEMBL 36 via Core Engine