Compound Detail
CHEMBL5219936
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
Basic Information
| ChEMBL ID | CHEMBL5219936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PREQDDPQCXZODC-TZHKBYJCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
1874.0
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 0.05 | nM | 10.3 | Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as... | 34142837 |
| Nicotinic acetylcholine receptor alpha9/alpha10 | IC50 | = | 0.39 | nM | 9.41 | Inhibition of rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as i... | 34142837 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 115.0 | nM | 6.94 | Inhibition of human alpha7 nAChR expressed in xenopus oocytes assessed as inhibi... | 34142837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor; alpha3/beta2 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Unchecked | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor; alpha2/beta2 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor; alpha2/beta4 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | ADMET | 1 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Nicotinic acetylcholine receptor alpha9/alpha10 | 1 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Neuronal acetylcholine receptor; alpha9/alpha10 | 1 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 | 1 |
| 34142837 | 10.1021/acs.jmedchem.1c00512 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine