Compound Detail
CHEMBL4540592
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4540592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIBXFUOKWUWBBF-JHKJEGEHSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
3360.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2370.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | IC50 | 5.43 | 5.43 | 3710.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
| Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 5.24 | 5.24 | 5750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha9/alpha10 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocyt... | 31986036 |
| Unchecked | IC50 | = | 2370.0 | nM | 5.62 | Antagonist activity at mouse alpha1beta1epsilondelta nAChR expressed in Xenopus ... | 31986036 |
| Neuronal acetylcholine receptor; alpha3/beta2 | IC50 | = | 3710.0 | nM | 5.43 | Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes... | 31986036 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 4110.0 | nM | 5.39 | Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes asse... | 31986036 |
| Neuronal acetylcholine receptor; alpha2/beta2 | IC50 | = | 4900.0 | nM | 5.31 | Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes... | 31986036 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 5750.0 | nM | 5.24 | Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes... | 31986036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Unchecked | 8 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Nicotinic acetylcholine receptor alpha9/alpha10 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha2/beta2 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha2/beta4 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 31986036 | 10.1021/acs.jmedchem.9b01409 | Neuronal acetylcholine receptor; alpha4/beta4 | 1 |
Data from ChEMBL 36 via Core Engine