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Compound Detail

CHEMBL4750683

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O=C(Cc1ccc(O)cc1)N1CC(CNc2ccccc2)C2(C1)CN(c1cc(F)cc(F)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750683
Phase Preclinical
Structure Type MOL
InChI Key VKTJUMZXGCYAPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.29
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F2N3O2
MW 463.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... 33573376

Literature References

PubMed DOI Target Context # Activities
33573376 10.1021/acs.jmedchem.1c00034 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine