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Compound Detail

CHEMBL2335612

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CCOC(=O)C1=C(C)N/C(=C/c2c(C)c(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335612
Phase Preclinical
Structure Type MOL
InChI Key XFPYHQSTENNGDI-WOJGMQOQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
4.77
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N2O3
MW 432.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

EC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L6
CHEMBL614793
 EC50 5.96 5.96 1100.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L6 EC50 = 1100.0 nM 5.96 Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay 23517371
Plasmodium falciparum EC50 = 1500.0 nM 5.82 Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... 23517371

Literature References

PubMed DOI Target Context # Activities
23517371 10.1021/jm400009c No relevant target 2
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