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Compound Detail

CHEMBL2335990

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CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335990
Phase Preclinical
Structure Type MOL
InChI Key QQPMASZBJFLABG-WOJGMQOQSA-N
1
Targets
2
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
4.46
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.45
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 C22H21F3N2O3
MW 418.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

EC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.72 7.72 19.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.0 mL.min-1.kg-1 Rattus norvegicus
CL 53.0 mL.min-1.g-1 Mus musculus
Cmax 190.0 nM Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 87.0 hr Rattus norvegicus
T1/2 0.5483 hr Mus musculus
T1/2 0.9333 hr Rattus norvegicus
T1/2 7.25 hr Homo sapiens
Tmax 1.667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 19.0 nM 7.72 Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... 23517371

Literature References

PubMed DOI Target Context # Activities
23517371 10.1021/jm400009c Liver microsomes 8
23517371 10.1021/jm400009c Rattus norvegicus 8
23517371 10.1021/jm400009c Plasmodium berghei 4
23517371 10.1021/jm400009c Liver 3
23517371 10.1021/jm400009c No relevant target 3
23517371 10.1021/jm400009c ADMET 1
23517371 10.1021/jm400009c Albumin 1
23517371 10.1021/jm400009c L6 1
23517371 10.1021/jm400009c Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine