Compound Detail
CHEMBL1813584
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CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
Basic Information
| ChEMBL ID | CHEMBL1813584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFSCEXJSMYPVGG-BACQOSNCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.10
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.3 | nM | 9.52 | Antiviral activity against Human immunodeficiency virus 1 infected in human C816... | 21534540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21534540 | 10.1021/np200058c | Human immunodeficiency virus 1 | 1 |
| 21534540 | 10.1021/np200058c | C8166 | 1 |
| 21534540 | 10.1021/np200058c | ADMET | 1 |
Data from ChEMBL 36 via Core Engine