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Compound Detail

CHEMBL345083

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CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345083
Phase Preclinical
Structure Type MOL
InChI Key BLUAFEHZUWYNDE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.39
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O5
MW 282.34
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 3.84

Activity Summary

EC50 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.34 8.13 4.6 2

Pharmacokinetic Data

Parameter Value Units Species
CL 18.2 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 4.58 nM 8.34 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 11.98 nM 7.92 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783

Literature References

PubMed DOI Target Context # Activities
31158845 10.1038/s41586-019-1291-3 ADMET 1127
31158845 10.1038/s41586-019-1291-3 General stress protein 3
31158845 10.1038/s41586-019-1291-3 SGNH hydrolase-type esterase domain-containing protein 3
31158845 10.1038/s41586-019-1291-3 Lipolytic enzyme, G-D-S-L family 2
31158845 10.1038/s41586-019-1291-3 GDSL-like protein 2
31158845 10.1038/s41586-019-1291-3 Nitroreductase domain-containing protein 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL4296183 Candida albicans 1
31158845 10.1038/s41586-019-1291-3 Nitroreductase 1
31158845 10.1038/s41586-019-1291-3 Acylhydrolase 1
31158845 10.1038/s41586-019-1291-3 Nitroreductase-like protein 1
31158845 10.1038/s41586-019-1291-3 Acetyl esterase (Acetylxylosidase) 1
- 10.6019/CHEMBL4296183 Staphylococcus aureus 1
- 10.6019/CHEMBL4296183 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296183 Pseudomonas aeruginosa 1
31158845 10.1038/s41586-019-1291-3 Esterase 1
- 10.6019/CHEMBL4296183 Escherichia coli 1
- 10.6019/CHEMBL3301361 ADMET 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine