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Compound Detail

CHEMBL5192558

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C[C@H]1[C@H](Nc2ccc(F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192558
Phase Preclinical
Structure Type MOL
InChI Key OLOXXAGSFHUQME-PGEAIUTCSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.45
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28FNO4
MW 377.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.01

Activity Summary

IC50 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.22 8.6475 0.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.6 nM 9.22 Antimalarial activity against chloroquine resistant Plasmodium falciparum K1 inc... 33131885
Plasmodium falciparum IC50 = 1.3 nM 8.89 Antimalarial activity against chloroquine sensitive Plasmodium falciparum NF54 i... 33131885
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 inc... 33131885
Plasmodium falciparum IC50 = 11.1 nM 7.96 Antimalarial activity against chloroquine resistant Plasmodium falciparum Dd2 in... 33131885

Literature References

PubMed DOI Target Context # Activities
33131885 10.1016/j.ejmech.2020.112955 Plasmodium falciparum 4
33508479 10.1016/j.ejmech.2021.113193 Plasmodium yoelii 2
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