Compound Detail
CHEMBL4867647
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CC(C)C[C@@H]1NC(=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](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4867647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZGKKKXTMZQENA-HGXMALQZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1602.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 CHEMBL3137275 | IC50 | 6.57 | 6.57 | 269.0 | 1 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276 | IC50 | 6.57 | 6.57 | 269.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | IC50 | 5.31 | 5.31 | 4850.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | IC50 | = | 269.0 | nM | 6.57 | Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes a... | 33523678 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 | IC50 | = | 269.0 | nM | 6.57 | Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocy... | 33523678 |
| Neuronal acetylcholine receptor; alpha3/beta2 | IC50 | = | 4850.0 | nM | 5.31 | Inhibition of rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed... | 33523678 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed... | 33523678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor; alpha4/beta4 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 | 1 |
| 33523678 | 10.1021/acs.jmedchem.0c01973 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine