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Compound Detail

CHEMBL1213814

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COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213814
Phase Preclinical
Structure Type MOL
InChI Key KTSFYRFFNOMOLD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
6.90
ALogP
5
HBA
2
HBD
69.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36F3N3O2
MW 503.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antimicrobial activity against Plasmodium falciparum 20185316

Literature References

PubMed DOI Target Context # Activities
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine