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Compound Detail

CHEMBL3763219

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

Basic Information

ChEMBL ID CHEMBL3763219
Phase Preclinical
Structure Type MOL
InChI Key DKFRIPPHGZGDAU-KKAUCKHYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.22
ALogP
6
HBA
2
HBD
92.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N2O5
MW 394.51
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 1.36

Activity Summary

EC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2.7 nM 8.57 Antiplasmodium activity against Plasmodium falciparum W2 by flow cytometry 26617969

Literature References

PubMed DOI Target Context # Activities
26617969 10.1021/acsmedchemlett.5b00296 Plasmodium berghei 1
26617969 10.1021/acsmedchemlett.5b00296 ADMET 1
26617969 10.1021/acsmedchemlett.5b00296 Blood 1
26617969 10.1021/acsmedchemlett.5b00296 Plasma 1
26617969 10.1021/acsmedchemlett.5b00296 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine