Compound Detail
CHEMBL5571780
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(N)=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 | CHEMBL5571780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCCFHIMCLZGLNA-SAJKMHEWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
3452.0
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL4478 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462 | IC50 | 7.64 | 7.64 | 22.7 | 1 |
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human Cav2.2 channel transfected in HEK293T cells co-expressed wit... | 38217860 |
| Nicotinic acetylcholine receptor alpha9/alpha10 | IC50 | = | 22.7 | nM | 7.64 | Antagonist activity at rat alpha9alpha10 nAChR expressed in acetylcholine-induce... | 38217860 |
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 116.0 | nM | 6.94 | Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-indu... | 38217860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38217860 | 10.1021/acs.jmedchem.3c00979 | Nicotinic acetylcholine receptor alpha9/alpha10 | 1 |
| 38217860 | 10.1021/acs.jmedchem.3c00979 | Neuronal acetylcholine receptor; alpha9/alpha10 | 1 |
| 38217860 | 10.1021/acs.jmedchem.3c00979 | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
Data from ChEMBL 36 via Core Engine