Compound Detail
CHEMBL4869892
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CC[C@H](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](CC(N)=O)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 | CHEMBL4869892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATDHPNPDBDEQAK-BCTYQQKGSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
1707.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137285 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 CHEMBL3137275 | IC50 | 6.96 | 6.96 | 111.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 CHEMBL2109233 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 6.75 | 6.75 | 179.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4015.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Unchecked | 20 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 7 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha2/beta2 | 4 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha2/beta4 | 4 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha3/beta2 | 4 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor subunit alpha-7 | 4 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon | 2 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha9/alpha10 | 2 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Nicotinic acetylcholine receptor alpha9/alpha10 | 2 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor subunit alpha-6/alpha-3 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 | 1 |
Data from ChEMBL 36 via Core Engine