Compound Detail
CHEMBL504666
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(O)c(OC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL504666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXUVZTGGSMRNDQ-JCJNXWIESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
9.07
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 11100.0 | nM | 4.96 | Antiviral activity against HIV1 3B infected in human HOG.R5 cells after 4 days | 15217281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15217281 | 10.1021/np030469i | Human immunodeficiency virus 1 | 2 |
| 15217281 | 10.1021/np030469i | ADMET | 1 |
| 15217281 | 10.1021/np030469i | Unchecked | 1 |
| 15217281 | 10.1021/np030469i | CEM-SS | 1 |
| 15217281 | 10.1021/np030469i | Lu1 | 1 |
| 15217281 | 10.1021/np030469i | Col2 | 1 |
| 15217281 | 10.1021/np030469i | KB | 1 |
| 15217281 | 10.1021/np030469i | LNCaP | 1 |
| 15217281 | 10.1021/np030469i | HUVEC | 1 |
| 15217281 | 10.1021/np030469i | SK-MEL-2 | 1 |
Data from ChEMBL 36 via Core Engine