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Compound Detail

CHEMBL2335604

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CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(Cc3ccc(C(F)(F)F)cc3)c2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335604
Phase Preclinical
Structure Type MOL
InChI Key DNMUNAVAHAXIHZ-YBFXNURJSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
4.52
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
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 -1.33

Activity Summary

EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.92 6.92 120.0 1
L6
CHEMBL614793
 EC50 4.14 4.14 72000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 100.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 120.0 nM 6.92 Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... 23517371
L6 EC50 = 72000.0 nM 4.14 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 Albumin 1
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