Compound Detail
CHEMBL3104236
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3104236 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MGCYWLIOYRXTDE-KLMBZYLCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1609.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 6.12 | 6.12 | 755.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta2 | IC50 | = | 1.1 | nM | 8.96 | Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus oocytes asse... | 24200193 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 309.0 | nM | 6.51 | Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes asse... | 24200193 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 755.0 | nM | 6.12 | Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus oocytes asse... | 24200193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
Data from ChEMBL 36 via Core Engine