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Compound Detail

CHEMBL96830

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CC1CC(C)CC2(C1)OOC1(CC(C)CC(C)C1)OO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96830
Phase Preclinical
Structure Type MOL
InChI Key MGKNQXFITJESCW-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
4.20
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H28O4
MW 284.40
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.52

Activity Summary

IC50 7 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.17 8.17 6.7 1
Plasmodium falciparum
CHEMBL364
 IC50 7.89 7.645 13.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.7 nM 8.17 Evaluated for the neurotoxicity against NB2a Neuroblastoma cells. 10893313
Plasmodium falciparum IC50 = 13.0 nM 7.89 In vivo antimalarial activity against Plasmodium falciparum W-2 1501229
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 10893313
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against Plasmodium falciparum W2 33508479
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 10893313
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimalarial activity against Plasmodium falciparum D6 33508479
Plasmodium falciparum IC50 = 50.0 nM 7.3 In vivo antimalarial activity against Plasmodium falciparum D6 1501229

Literature References

PubMed DOI Target Context # Activities
1501229 10.1021/jm00094a015 Mus musculus 12
1501229 10.1021/jm00094a015 Plasmodium falciparum 2
10893313 10.1021/jm0000766 Plasmodium falciparum 2
10893313 10.1021/jm0000766 Mus musculus 2
33508479 10.1016/j.ejmech.2021.113193 Plasmodium falciparum 2
1501229 10.1021/jm00094a015 Unchecked 1
10893313 10.1021/jm0000766 Unchecked 1

Data from ChEMBL 36 via Core Engine