Compound Detail
CHEMBL4876825
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CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)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)C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4876825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGSIVKJWYGTAIM-ZSTIXMGISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
1749.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137285 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | IC50 | = | 0.28 | nM | 9.55 | Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes... | 33523678 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | IC50 | = | 1.81 | nM | 8.74 | Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes a... | 33523678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 6 |
Data from ChEMBL 36 via Core Engine