Compound Detail
CHEMBL141072
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CC(CC(=O)O)CC(=O)OC[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)CC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL141072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJYDBRDDRQXPJX-QYAQXCKMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
701.0
MW (Da)
9.18
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.23
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.23 | 7.23 | 59.0 | 1 |
| H9 CHEMBL614806 | EC50 | 7.23 | 7.23 | 59.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 59.0 | nM | 7.23 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
| Human immunodeficiency virus 1 | EC50 | = | 59.02 | nM | 7.23 | Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... | - |
| H9 | IC50 | = | 19200.0 | nM | 4.72 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804704 | 10.1021/jm980391g | H9 | 2 |
| 9804704 | 10.1021/jm980391g | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine