Compound Detail
CHEMBL458220
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Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL458220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZAJLQLEAWUZSC-UHFFFAOYSA-N |
10
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
514.0
MW (Da)
4.58
ALogP
6
HBA
2
HBD
79.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 7.28
EC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.28 | 7.28 | 52.5 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.01 | 7.01 | 97.7 | 1 |
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 6.9 | 6.9 | 125.9 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.52 | 6.52 | 302.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.34 | 6.34 | 457.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.23 | 6.23 | 588.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.84 | 5.84 | 1445.4 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.47 | 5.47 | 3388.4 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.45 | 5.45 | 3548.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.29 | 5.29 | 5128.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 1B | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 1D | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2A | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2B | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2C | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 6 | 1 |
| 19146417 | 10.1021/jm800962k | Alpha-1B adrenergic receptor | 1 |
| 19146417 | 10.1021/jm800962k | Beta-2 adrenergic receptor | 1 |
| 19146417 | 10.1021/jm800962k | D(2) dopamine receptor | 1 |
| 19146417 | 10.1021/jm800962k | D(3) dopamine receptor | 1 |
| 19146417 | 10.1021/jm800962k | Mas-related G-protein coupled receptor member X1 | 1 |
Data from ChEMBL 36 via Core Engine