Compound Detail
CHEMBL3104243
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CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=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)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3104243 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MXSUSAVIZSMZTP-OKLNXYDLSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1311.6
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 CHEMBL3137275 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 7.56 | 7.56 | 27.7 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595 | IC50 | 7.16 | 7.16 | 69.9 | 1 |
| Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | IC50 | 6.57 | 6.57 | 272.0 | 1 |
| Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha2/beta2 | 1 |
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha2/beta4 | 1 |
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha4/beta4 | 1 |
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 24200193 | 10.1021/jm401254c | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 24200193 | 10.1021/jm401254c | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 24200193 | 10.1021/jm401254c | Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 | 1 |
Data from ChEMBL 36 via Core Engine