Compound Detail
CHEMBL5440425
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5440425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRTGQCKIYCKZAH-KXXJSBBQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3367.8
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta CHEMBL3137264 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha9/alpha10 | IC50 | = | 37.0 | nM | 7.43 | Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocy... | 37464764 |
| Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta | IC50 | = | 860.0 | nM | 6.07 | Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in ... | 37464764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Nicotinic acetylcholine receptor alpha9/alpha10 | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta | 2 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 37464764 | 10.1021/acs.jmedchem.3c01023 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine