Compound Detail
CHEMBL3341853
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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)CCc6cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3341853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNZWTFKZPLGGHC-ZPDGMRAJSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3962.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.36
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GP41 CHEMBL3559676 | EC50 | 7.36 | 7.36 | 44.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.21 | 7.145 | 61.6 | 2 |
| GP41 CHEMBL3559676 | IC50 | 5.08 | 5.08 | 8310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GP41 | EC50 | = | 44.2 | nM | 7.36 | Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressi... | 25156906 |
| Human immunodeficiency virus 1 | EC50 | = | 61.6 | nM | 7.21 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 25156906 |
| Human immunodeficiency virus 1 | EC50 | = | 83.1 | nM | 7.08 | Antiviral activity against HIV1 BaL infected in human MT2 cells assessed as inhi... | 25156906 |
| GP41 | IC50 | = | 8310.0 | nM | 5.08 | Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assa... | 25156906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25156906 | 10.1021/jm500763m | Human immunodeficiency virus 1 | 2 |
| 25156906 | 10.1021/jm500763m | GP41 | 2 |
| 25156906 | 10.1021/jm500763m | MT2 | 1 |
| 25156906 | 10.1021/jm500763m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine