Compound Detail
CHEMBL4091361
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c1cc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4091361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNLDBZAUYJVOND-ZTLODBMWSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
5.00
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.77 | 8.725 | 1.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 30.0 | mL.min-1.g-1 | Mus musculus |
| CL | 68.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.g-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.7 | nM | 8.77 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... | 28052200 |
| Plasmodium falciparum | IC50 | = | 2.1 | nM | 8.68 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... | 28052200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Liver | 4 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium berghei | 3 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium falciparum | 2 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine