Compound Detail
CHEMBL474473
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COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)c(Cl)c4=O)c3C)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL474473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIRVZVCPNDJFQS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
3.99
ALogP
8
HBA
2
HBD
101.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.81
EC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.81 | 5.81 | 1548.8 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.77 | 5.77 | 1698.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.53 | 5.53 | 2951.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 23.99 | nM | 7.62 | Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as i... | 19146417 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 1548.82 | nM | 5.81 | Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells | 19146417 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 1698.24 | nM | 5.77 | Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells | 19146417 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 2951.21 | nM | 5.53 | Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells | 19146417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19146417 | 10.1021/jm800962k | Unchecked | 3 |
| 19146417 | 10.1021/jm800962k | Mas-related G-protein coupled receptor member X1 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine