Compound Detail
CHEMBL3341850
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C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3341850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOCXTNZLHSRNBO-TWAKTDDJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3832.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GP41 CHEMBL3559676 | EC50 | 6.71 | 6.71 | 197.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.62 | 6.455 | 242.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GP41 | EC50 | = | 197.0 | nM | 6.71 | Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressi... | 25156906 |
| Human immunodeficiency virus 1 | EC50 | = | 242.0 | nM | 6.62 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 25156906 |
| Human immunodeficiency virus 1 | EC50 | = | 519.0 | nM | 6.29 | Antiviral activity against HIV1 BaL infected in human MT2 cells assessed as inhi... | 25156906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25156906 | 10.1021/jm500763m | Human immunodeficiency virus 1 | 2 |
| 25156906 | 10.1021/jm500763m | GP41 | 1 |
| 25156906 | 10.1021/jm500763m | MT2 | 1 |
| 25156906 | 10.1021/jm500763m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine