Compound Detail
CHEMBL5417822
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c1cc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)C[C@H]2C4)ccc1OCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5417822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLCNVWUKICLURR-QPHITISZSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
4.88
ALogP
6
HBA
0
HBD
49.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Plasmodium vivax CHEMBL613013 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 30.0 | hr | Rattus norvegicus |
| T1/2 | 30.0 | hr | Mus musculus |
| T1/2 | 30.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2.1 | nM | 8.68 | Antimalarial activity against Plasmodium falciparum assessed as reduction in mal... | 37236020 |
| Plasmodium vivax | IC50 | = | 4.5 | nM | 8.35 | Antimalarial activity against plasmodium vivax assessed as reduction in parasite... | 37236020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37236020 | 10.1016/j.bmc.2023.117339 | ADMET | 3 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Plasmodium falciparum | 2 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Plasmodium vivax | 1 |
Data from ChEMBL 36 via Core Engine