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Compound Detail

CHEMBL4059982

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CC(C)C[C@@H]1OC12C(=O)C(C)(C)C(=O)C(C)(C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059982
Phase Preclinical
Structure Type MOL
InChI Key NPXCNDREZYWDNN-VIFPVBQESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
1.94
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.57
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 C15H22O4
MW 266.34
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 1.08

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.6 5.56 2530.0 2
HEK293
CHEMBL614818
 IC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2530.0 nM 5.6 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 28400231
Plasmodium falciparum IC50 = 3000.0 nM 5.52 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 28400231
HEK293 IC50 = 15900.0 nM 4.8 Growth inhibition of HEK293 cells 28400231

Literature References

PubMed DOI Target Context # Activities
28400231 10.1016/j.bmcl.2017.03.065 Plasmodium falciparum 2
28400231 10.1016/j.bmcl.2017.03.065 Unchecked 1
28400231 10.1016/j.bmcl.2017.03.065 HEK293 1

Data from ChEMBL 36 via Core Engine