Compound Detail
CHEMBL5090753
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C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2
Basic Information
| ChEMBL ID | CHEMBL5090753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPLKJPLAVVLRRJ-JTFWLEIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
1861.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes asse... | 34161094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Unchecked | 12 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Mus musculus | 4 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Gamma-aminobutyric acid receptor subunit beta-1 | 2 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | ADMET | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Nitric oxide synthase 1 | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Type-1 angiotensin II receptor | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Beta-1 adrenergic receptor | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Alpha-2A adrenergic receptor | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Alpha-1A adrenergic receptor | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Adenosine receptor A3 | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Adenosine receptor A2b | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Adenosine receptor A2a | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Adenosine receptor A1 | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Neuronal acetylcholine receptor; alpha9/alpha10 | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 34161094 | 10.1021/acs.jmedchem.1c00802 | Neuronal acetylcholine receptor; alpha2/beta4 | 1 |
Data from ChEMBL 36 via Core Engine