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Compound Detail

CHEMBL2335602

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CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335602
Phase Preclinical
Structure Type MOL
InChI Key HSJYDSDPAUYBNF-PXLXIMEGSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.28
ALogP
7
HBA
1
HBD
72.8
PSA (Ų)
0.44
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 C25H29N3O4
MW 435.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.43

Activity Summary

EC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.72 6.72 190.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 31.0 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 = 190.0 nM 6.72 Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... 23517371

Literature References

PubMed DOI Target Context # Activities
23517371 10.1021/jm400009c No relevant target 3
23517371 10.1021/jm400009c ADMET 1
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