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

CHEMBL4104318

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
NCCNC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104318
Phase Preclinical
Structure Type MOL
InChI Key DPCWAYIKUFJTMR-UEQYWLTKSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
2.47
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.75
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 C20H32N2O4
MW 364.49
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.85

Activity Summary

EC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.27 8.27 5.4 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.267 hr Mus musculus
T1/2 1.408 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 5.4 nM 8.27 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... 28692297

Literature References

PubMed DOI Target Context # Activities
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium berghei 11
28692297 10.1021/acs.jmedchem.7b00699 Liver 3
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine