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Compound Detail

CHEMBL4063113

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CN1CCN(C(=O)C[C@@H]2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063113
Phase Preclinical
Structure Type MOL
InChI Key SXANWANTXCPSLI-OYFWWTJLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
3.17
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.66
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 C23H36N2O4
MW 404.55
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.48

Activity Summary

EC50 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.36 8.36 4.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 4.4 nM 8.36 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 2
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine