Compound Detail
CHEMBL4099865
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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 | CHEMBL4099865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXSUSAVIZSMZTP-YZXASESUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1311.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 7.56 | 7.56 | 27.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | IC50 | = | 1.54 | nM | 8.81 | Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis... | 28603989 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 27.7 | nM | 7.56 | Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte... | 28603989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28603989 | 10.1021/acs.jmedchem.7b00546 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 28603989 | 10.1021/acs.jmedchem.7b00546 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 28603989 | 10.1021/acs.jmedchem.7b00546 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine