Compound Detail
CHEMBL553331
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
Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL553331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNOSOZWRHNNHGW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194812 |
| Active Moiety | CHEMBL1194812 |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.51
ALogP
8
HBA
0
HBD
68.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.42
Kd 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| No relevant target CHEMBL2362975 | Kd | 8.18 | 8.18 | 6.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Histamine H1 receptor CHEMBL3943 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | Kd | = | 6.31 | nM | 8.2 | pA2 value is determined compared to standard H1-antagonists | 7562938 |
| No relevant target | Kd | = | 6.6 | nM | 8.18 | Dissociation constant (KD) of the compound | 7562938 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 38.0 | nM | 7.42 | Compound is evaluated for in vitro receptor binding affinity against 5-hydroxytr... | 7562938 |
| D(2) dopamine receptor | IC50 | = | 43.0 | nM | 7.37 | Compound is evaluated for in vitro receptor binding affinity against Dopamine re... | 7562938 |
| Adrenergic receptor alpha-1 | IC50 | = | 59.0 | nM | 7.23 | Compound is evaluated for in vitro receptor binding affinity against Alpha-1 adr... | 7562938 |
| Histamine H1 receptor | IC50 | = | 220.0 | nM | 6.66 | Compound is evaluated for in vitro receptor binding affinity against H1 receptor | 7562938 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 670.0 | nM | 6.17 | 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 | 3 |
| 7562938 | 10.1021/jm00020a018 | No relevant target | 2 |
| 7562938 | 10.1021/jm00020a018 | Cavia porcellus | 1 |
| 7562938 | 10.1021/jm00020a018 | ADMET | 1 |
| 7562938 | 10.1021/jm00020a018 | Unchecked | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine