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Compound Detail

CHEMBL5203779

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NCCCCCCCCCCCCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203779
Phase Preclinical
Structure Type MOL
InChI Key OUOBQAXHOGWAHY-NRFANRHFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
6.76
ALogP
4
HBA
3
HBD
71.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35F6N3O
MW 507.56
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.75 6.585 176.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 176.3 nM 6.75 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... 34782182
Plasmodium falciparum IC50 = 379.2 nM 6.42 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... 34782182

Literature References

PubMed DOI Target Context # Activities
34782182 10.1016/j.ejmech.2021.113981 Plasmodium falciparum 2
34782182 10.1016/j.ejmech.2021.113981 Unchecked 1

Data from ChEMBL 36 via Core Engine