Compound Detail
CHEMBL529902
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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](Cc1cnc[nH]1)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](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)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](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[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)O
Basic Information
| ChEMBL ID | CHEMBL529902 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KPWKCQJHMCGNLQ-MGEOPITOSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
4248.6
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.46
EC50 1 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Envelope glycoprotein gp160 CHEMBL3520 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.26 | 8.97 | 0.6 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.17 | 9.17 | 0.7 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.12 | 8.985 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Envelope glycoprotein gp160 | IC50 | = | 0.35 | nM | 9.46 | Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between i... | 26256053 |
| Unchecked | IC50 | = | 0.55 | nM | 9.26 | Inhibition of HIV1 envelope glycoprotein 41-mediated membrane fusion between vir... | 22424973 |
| Human immunodeficiency virus 1 | EC50 | = | 0.68 | nM | 9.17 | Antiviral activity against HIV1 in human 293T cells assessed as inhibition of vi... | 18819810 |
| Human immunodeficiency virus 1 | IC50 | = | 0.75 | nM | 9.12 | Antiviral activity against wild type HIV1 NL4-3 infected in human TZM-bl cells a... | 26256053 |
| Human immunodeficiency virus 1 | IC50 | = | 1.43 | nM | 8.85 | Antiviral activity against HIV1 NL4-3 pseudovirus infected in human TZM-bl cells... | 26256053 |
| Unchecked | IC50 | = | 2.1 | nM | 8.68 | Inhibition of HIV1 envelope glycoprotein 41 infected in human HOS cells expressi... | 22424973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424973 | 10.1016/j.bmcl.2012.02.062 | Unchecked | 2 |
| 26256053 | 10.1021/acs.jmedchem.5b00109 | Human immunodeficiency virus 1 | 2 |
| 26256053 | 10.1021/acs.jmedchem.5b00109 | Envelope glycoprotein gp160 | 2 |
| 28558972 | 10.1016/j.bmcl.2017.05.020 | Unchecked | 2 |
| 18819810 | 10.1016/j.bmc.2008.09.018 | Human immunodeficiency virus 1 | 1 |
| 18819810 | 10.1016/j.bmc.2008.09.018 | Unchecked | 1 |
| 19541488 | 10.1016/j.bmc.2009.06.001 | Unchecked | 1 |
| 28558972 | 10.1016/j.bmcl.2017.05.020 | TZM | 1 |
| 31513410 | 10.1021/acs.jmedchem.9b00882 | Envelope glycoprotein gp160 | 1 |
Data from ChEMBL 36 via Core Engine