Compound Detail
CHEMBL263086
CALANOLIDE C 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 | CHEMBL263086 |
| Name | CALANOLIDE C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIDRYBLTWYFCFV-IUUKEHGRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
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
IC50 3 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | IC50 | 4.75 | 4.635 | 18000.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | IC50 | = | 18000.0 | nM | 4.75 | Antiviral activity against HIV-1 determined by concentration which resulted in c... | 9083491 |
| CEM-SS | IC50 | = | 30000.0 | nM | 4.52 | Concentration inhibiting HIV-1 induced cytopathic effects in human T-lymphoblast... | 1379639 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of HIV1 reverse transcriptase | 27484512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12662094 | 10.1021/np0203640 | Unchecked | 5 |
| 12662094 | 10.1021/np0203640 | Raji | 4 |
| 1379639 | 10.1021/jm00093a004 | CEM-SS | 2 |
| 9083491 | 10.1021/jm960355m | CEM-SS | 2 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine