Compound Detail
CHEMBL200949
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Basic Information
| ChEMBL ID | CHEMBL200949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCXIJZOLTHUEGO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.30
ALogP
8
HBA
0
HBD
53.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.37 | 7.37 | 42.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.98 | 6.98 | 103.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 18.0 | nM | 7.75 | Inhibitory activity against Adrenergic alpha-1 receptor | 16219465 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 42.3 | nM | 7.37 | Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G... | 16219465 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 103.9 | nM | 6.98 | Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor | 16219465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16219465 | 10.1016/j.bmcl.2005.04.077 | 5-hydroxytryptamine receptor 1A | 1 |
| 16219465 | 10.1016/j.bmcl.2005.04.077 | 5-hydroxytryptamine receptor 1B | 1 |
| 16219465 | 10.1016/j.bmcl.2005.04.077 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine