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Compound Detail

CHEMBL4088900

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

Basic Information

ChEMBL ID CHEMBL4088900
Phase Preclinical
Structure Type MOL
InChI Key GRWBNQGMJVDMFS-BZMCGFATSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.25
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.72
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 C22H36N2O4
MW 392.54
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.96

Activity Summary

EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.52 8.52 3.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.817 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 3.0 nM 8.52 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 7
28692297 10.1021/acs.jmedchem.7b00699 Liver 3
28692297 10.1021/acs.jmedchem.7b00699 No relevant target 1
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine