Compound Detail
CHEMBL485982
ISOPINNATAL Enter ChEMBL ID:
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C[C@]12CC[C@@H]3[C@H]1C=C1C(=O)c4cc(O)ccc4C(=O)[C@@]1(O2)[C@]3(C)C=O
Basic Information
| ChEMBL ID | CHEMBL485982 |
| Name | ISOPINNATAL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMLFNFAGOHGLMD-ACTXYHSCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
2.47
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.12 | 5.965 | 763.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 763.0 | nM | 6.12 | Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc... | 11000047 |
| Plasmodium falciparum | IC50 | = | 1552.0 | nM | 5.81 | Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc... | 11000047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11000047 | 10.1021/np000029g | Plasmodium falciparum | 2 |
| 11000047 | 10.1021/np000029g | ADMET | 2 |
| 11000047 | 10.1021/np000029g | KB | 1 |
Data from ChEMBL 36 via Core Engine