Compound Detail
CHEMBL1269583
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C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC#N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL1269583 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AOJSPTDRNYDUQW-KSISVUKISA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1227.6
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.04
EC50 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | EC50 | 8.29 | 8.29 | 5.1 | 1 |
| Peptidyl-prolyl cis-trans isomerase A CHEMBL1949 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Peptidyl-prolyl cis-trans isomerase B CHEMBL2075 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.55 | 5.55 | 2818.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | EC50 | = | 5.1 | nM | 8.29 | Immunosuppressive activity against human Jurkat cells assessed as inhibition of ... | 20943390 |
| Peptidyl-prolyl cis-trans isomerase A | IC50 | = | 9.12 | nM | 8.04 | Binding affinity to cyclophilin A by ELISA | 20943390 |
| Peptidyl-prolyl cis-trans isomerase B | IC50 | = | 9.45 | nM | 8.03 | Binding affinity to cyclophilin B by ELISA | 20943390 |
| Hepatitis C virus | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HCV after 72 hrs by stable luciferase reporter gene a... | 20943390 |
| ADMET | IC50 | = | 2818.0 | nM | 5.55 | Cytotoxicity against human HuH7 cells assessed as release of lactate dehydrogena... | 20943390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20943390 | 10.1016/j.bmcl.2010.09.036 | Hepatitis C virus | 2 |
| 20943390 | 10.1016/j.bmcl.2010.09.036 | ADMET | 2 |
| 20943390 | 10.1016/j.bmcl.2010.09.036 | Peptidyl-prolyl cis-trans isomerase A | 1 |
| 20943390 | 10.1016/j.bmcl.2010.09.036 | Peptidyl-prolyl cis-trans isomerase B | 1 |
| 20943390 | 10.1016/j.bmcl.2010.09.036 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine