Compound Detail
CHEMBL1213080
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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(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)[O-])[C@@H](CS(=O)(=O)[O-])[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]6[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OC)O[C@H]6COS(=O)(=O)[O-])O[C@H]5C(=O)[O-])O[C@@H]4CS(=O)(=O)[O-])O[C@]3(CC)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)C1=O)NC(C)=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](CC(C)C)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](CC(C)C)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(N)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1213080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVSPMRDDQVNTAP-ZQPXUAGQSA-E |
| Parent Compound | CHEMBL1229206 |
| Active Moiety | CHEMBL1229206 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
6485.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.89
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.89 | 7.54 | 13.0 | 2 |
| Coagulation factor X CHEMBL3656 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 13.0 | nM | 7.89 | Antiviral activity against HIV1 3B/LA1 infected in human CD4+ T-cell assessed as... | 19805567 |
| Human immunodeficiency virus 1 | EC50 | = | 65.0 | nM | 7.19 | Antiviral activity against HIV1 3B/LA1 infected in HUT-78 cells co-cultured with... | 19805567 |
| Coagulation factor X | IC50 | = | 93.0 | nM | 7.03 | Inhibition of bovine coagulation factor 10a by spectrophotometry | 19805567 |
| Human immunodeficiency virus 2 | EC50 | = | 280.0 | nM | 6.55 | Antiviral activity against Human immunodeficiency virus 2 ROD infected in human ... | 19805567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19805567 | 10.1128/aac.00827-09 | Coagulation factor X | 2 |
| 19805567 | 10.1128/aac.00827-09 | Human immunodeficiency virus 1 | 2 |
| 19805567 | 10.1128/aac.00827-09 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine