Compound Detail
CHEMBL474474
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Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL474474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOUOJMVWXKOEJX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.0
MW (Da)
3.68
ALogP
7
HBA
3
HBD
122.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 7.28 | 7.28 | 52.5 | 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 | = | 52.48 | nM | 7.28 | Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as i... | 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