Compound Detail
CHEMBL486985
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CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@@H]3O)[C@H](C)CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL486985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVSCWEDTMWAASP-KXAOQFNBSA-N |
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
15
Publications
0
Known Names
Molecular Properties
318.5
MW (Da)
4.37
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.9 | 5.72 | 1270.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.63 | 4.63 | 23600.0 | 1 |
| AGS CHEMBL613860 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5743.0 | ng.hr.mL-1 | Mesocricetus auratus |
| Cmax | 7809.46 | nM | Mesocricetus auratus |
| MRT | 4.52 | hr | Mesocricetus auratus |
| Tmax | 0.5 | hr | Mesocricetus auratus |
| Vd | 17.78 | L.kg-1 | Mesocricetus auratus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1270.0 | nM | 5.9 | Antimalarial activity against asynchronous chloroquine-sensitive Plasmodium falc... | 37054559 |
| Plasmodium falciparum | IC50 | = | 2875.0 | nM | 5.54 | Antimalarial activity against asynchronous chloroquine-resistant Plasmodium falc... | 37054559 |
| NON-PROTEIN TARGET | IC50 | = | 23600.0 | nM | 4.63 | Cytotoxicity against human HA59T cells by MTS colorimetric assay | 11087586 |
| AGS | IC50 | = | 26900.0 | nM | 4.57 | Cytotoxicity against human AGS cells by MTS colorimetric assay | 11087586 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 30200.0 | nM | 4.52 | Inhibition of HMG-CoA reductase using HMG-CoA as substrate by spectrophotometry ... | 21872367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21872367 | 10.1016/j.ejmech.2011.08.012 | Syrian golden hamster | 28 |
| 21872367 | 10.1016/j.ejmech.2011.08.012 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 7 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | Candida albicans | 5 |
| 37054559 | 10.1016/j.ejmech.2023.115340 | Plasmodium falciparum | 2 |
| 11087586 | 10.1021/np000176e | AGS | 1 |
| 11087586 | 10.1021/np000176e | DLD-1 | 1 |
| 11087586 | 10.1021/np000176e | NON-PROTEIN TARGET | 1 |
| 11087586 | 10.1021/np000176e | HepG2 | 1 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | ADMET | 1 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | Neurospora crassa | 1 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | Fusarium oxysporum | 1 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | Aspergillus niger | 1 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | Aspergillus fumigatus | 1 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | Cryptococcus neoformans | 1 |
| 25747495 | 10.1016/j.ejmech.2015.02.054 | Nakaseomyces glabratus | 1 |
Data from ChEMBL 36 via Core Engine