Compound Detail
CHEMBL518356
CALANOLIDE F Enter ChEMBL ID:
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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@@H](C)[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL518356 |
| Name | CALANOLIDE F |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIDRYBLTWYFCFV-SOZUMNATSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
4.38
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.55
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.55 | 5.55 | 2840.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2840.0 | nM | 5.55 | Antiviral activity against HIV1 infected in human H9 cells assessed as effect on... | 8792623 |
| H9 | IC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human H9 cells | 8792623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8792623 | 10.1021/np9603784 | H9 | 1 |
| 8792623 | 10.1021/np9603784 | Human immunodeficiency virus 1 | 1 |
| 8792623 | 10.1021/np9603784 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine