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Compound Detail

CHEMBL513592

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CC1(CC(=O)NCC2C3CC4CC(C3)CC2C4)CC2(CCCCC2)OO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513592
Phase Preclinical
Structure Type MOL
InChI Key SIGWTPURUMONFW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
4.38
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.76
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 C22H35NO3
MW 361.53
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.56

Activity Summary

EC50 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.24 7.165 57.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 57.0 nM 7.24 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 18993067
Plasmodium falciparum EC50 = 81.0 nM 7.09 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 18993067

Literature References

PubMed DOI Target Context # Activities
18993067 10.1016/j.bmcl.2008.10.083 Plasmodium falciparum 2
18993067 10.1016/j.bmcl.2008.10.083 Heme 1

Data from ChEMBL 36 via Core Engine