Compound Detail
CHEMBL138469
7,8-DIHYDROCALANOLIDE B Enter ChEMBL ID:
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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)O[C@@H](C)[C@H](C)[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL138469 |
| Name | 7,8-DIHYDROCALANOLIDE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPUTYHJWWMYIGF-PZROIBLQSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
4.30
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| CEM-SS CHEMBL614548 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| CEM-SS CHEMBL614548 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HIV1 RF in human CEM-SS cells assessed as inhibition ... | 11430019 |
| CEM-SS | EC50 | = | 200.0 | nM | 6.7 | Using the XTT assay for cell viability, effective concentration to protect human... | 8893846 |
| CEM-SS | IC50 | = | 8200.0 | nM | 5.09 | Using the XTT assay for cell viability, inhibitory concentration to protect huma... | 8893846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8893846 | 10.1021/jm9602827 | CEM-SS | 2 |
| 8893846 | 10.1021/jm9602827 | NON-PROTEIN TARGET | 1 |
| 11430019 | 10.1021/np0003995 | Human immunodeficiency virus 1 | 1 |
| 11430019 | 10.1021/np0003995 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine