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Compound Detail

CHEMBL2335168

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CCOCCNC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335168
Phase Preclinical
Structure Type MOL
InChI Key CPTTYKRUBOHLBI-CPNJWEJPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.05
ALogP
5
HBA
2
HBD
72.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F3N3O3
MW 461.48
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.47

Activity Summary

EC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.77 5.77 1700.0 1
L6
CHEMBL614793
 EC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1700.0 nM 5.77 Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... 23517371
L6 EC50 = 54000.0 nM 4.27 Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay 23517371

Literature References

PubMed DOI Target Context # Activities
23517371 10.1021/jm400009c No relevant target 3
23517371 10.1021/jm400009c Liver 1
23517371 10.1021/jm400009c L6 1
23517371 10.1021/jm400009c Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine