Compound Detail
CHEMBL411406
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CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL411406 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QBCKOQDWQKSYTC-MYQVESMYSA-N |
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
4446.0
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.6 | 9.03 | 0.2 | 5 |
| Envelope glycoprotein gp160 CHEMBL3520 | IC50 | 9.07 | 9.07 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.5333 | mL.min-1.kg-1 | Macaca fascicularis |
| T1/2 | 5.1 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 0.25 | nM | 9.6 | Antiviral activity against wild type HIV1 NL4-3 infected in human TZM-bl cells a... | 26256053 |
| Human immunodeficiency virus 1 | IC50 | = | 0.46 | nM | 9.34 | Antiviral activity against HIV1 NL4-3 pseudovirus infected in human TZM-bl cells... | 26256053 |
| Human immunodeficiency virus 1 | IC50 | = | 0.74 | nM | 9.13 | Antiviral activity against HIV-1 ZM214M.15 pseudovirus infected in human TZM-bl ... | 26256053 |
| Envelope glycoprotein gp160 | IC50 | = | 0.86 | nM | 9.07 | Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between i... | 26256053 |
| Human immunodeficiency virus 1 | IC50 | = | 1.65 | nM | 8.78 | Antiviral activity against HIV-1 SC42261.8 pseudovirus infected in human TZM-bl ... | 26256053 |
| Human immunodeficiency virus 1 | IC50 | = | 4.98 | nM | 8.3 | Antiviral activity against HIV-1 SF162 pseudovirus infected in human TZM-bl cell... | 26256053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26256053 | 10.1021/acs.jmedchem.5b00109 | Envelope glycoprotein gp160 | 10 |
| 17640899 | 10.1073/pnas.0701478104 | Human immunodeficiency virus 1 | 5 |
| 26256053 | 10.1021/acs.jmedchem.5b00109 | Human immunodeficiency virus 1 | 5 |
| 17640899 | 10.1073/pnas.0701478104 | Cynomolgus monkey | 2 |
| 26256053 | 10.1021/acs.jmedchem.5b00109 | No relevant target | 1 |
| 26256053 | 10.1021/acs.jmedchem.5b00109 | Serum | 1 |
Data from ChEMBL 36 via Core Engine