Compound Detail
CHEMBL4077597
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N[C@H]1CC[C@H](Oc2ccc([C@H]3CC[C@]4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4077597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZWYWPINEUBTCZ-HCMBZORJSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
5.82
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.42 | 8.39 | 3.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3.8 | nM | 8.42 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... | 28052200 |
| Plasmodium falciparum | IC50 | = | 4.4 | nM | 8.36 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... | 28052200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium berghei | 3 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium falciparum | 2 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Liver | 1 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine