Compound Detail
CHEMBL338611
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Cn1c(=O)c2c(ncn2CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL338611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKFCYPFWSNYPKN-WLHGVMLRSA-N |
| Parent Compound | CHEMBL1184199 |
| Active Moiety | CHEMBL1184199 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
3.37
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL2094251 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Histamine H1 receptor CHEMBL3943 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | IC50 | = | 8.0 | nM | 8.1 | Compound is evaluated for in vitro receptor binding affinity against Alpha-1 adr... | 7562938 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 40.0 | nM | 7.4 | Compound is evaluated for in vitro receptor binding affinity against 5-hydroxytr... | 7562938 |
| D(2) dopamine receptor | IC50 | = | 41.0 | nM | 7.39 | Compound is evaluated for in vitro receptor binding affinity against Dopamine re... | 7562938 |
| Histamine H1 receptor | IC50 | = | 44.0 | nM | 7.36 | Compound is evaluated for in vitro receptor binding affinity against H1 receptor | 7562938 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 46.0 | nM | 7.34 | Compound is evaluated for in vitro receptor binding affinity against Muscarinic ... | 7562938 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 7300.0 | nM | 5.14 | Compound is evaluated for in vitro receptor binding affinity against Muscarinic ... | 7562938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562938 | 10.1021/jm00020a018 | Histamine H1 receptor | 5 |
| 7562938 | 10.1021/jm00020a018 | Cavia porcellus | 5 |
| 7562938 | 10.1021/jm00020a018 | Adrenergic receptor alpha-1 | 1 |
| 7562938 | 10.1021/jm00020a018 | Muscarinic acetylcholine receptor M1 | 1 |
| 7562938 | 10.1021/jm00020a018 | Muscarinic acetylcholine receptor M2 | 1 |
| 7562938 | 10.1021/jm00020a018 | 5-hydroxytryptamine receptor 1A | 1 |
| 7562938 | 10.1021/jm00020a018 | D(2) dopamine receptor | 1 |
| 7562938 | 10.1021/jm00020a018 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine