Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4085726

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085726
Phase Preclinical
Structure Type MOL
InChI Key HTIGLTXWILPSKO-DGNBZGBRSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.83
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N2O4
MW 390.52
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.63

Activity Summary

EC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.54 8.54 2.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.425 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2.9 nM 8.54 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... 28692297

Literature References

PubMed DOI Target Context # Activities
28692297 10.1021/acs.jmedchem.7b00699 Liver 3
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium berghei 2
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine