Compound Detail
CHEMBL3408357
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)C1=O)[C@@H](C)O)[C@@H](C)CC)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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3408357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBUKVNQVPHJSFT-NFJOXYOJSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
5523.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.7
Kd 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| GP41 CHEMBL3559676 | Kd | 6.6 | 6.6 | 250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 23.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against HIV-1 SF33 infected in TZM-bl cells after 2 days by l... | 25594223 |
| GP41 | Kd | = | 250.0 | nM | 6.6 | Binding affinity to HIV1 gp41 (46 residues) by surface plasmon resonance method | 25594223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25594223 | 10.1021/jm5016582 | Human immunodeficiency virus 1 | 2 |
| 25594223 | 10.1021/jm5016582 | GP41 | 2 |
| 25594223 | 10.1021/jm5016582 | Rattus norvegicus | 1 |
| 25594223 | 10.1021/jm5016582 | Plasma | 1 |
| 25594223 | 10.1021/jm5016582 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine