Compound Detail
CHEMBL54519
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C=C(C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL54519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUXAZWRVHLIJEZ-RKBIRBBZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.9
MW (Da)
8.05
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 4.43 | 4.43 | 37400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 37400.0 | nM | 4.43 | Evaluated for the anti-HIV activity against HIV-1 replication in mock-infected H... | 11206454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206454 | 10.1016/s0960-894x(00)00635-1 | H9 | 2 |
| 11206454 | 10.1016/s0960-894x(00)00635-1 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine