Compound Detail
CHEMBL104204
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Basic Information
| ChEMBL ID | CHEMBL104204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVJYNFRNHSYBAL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
1.84
ALogP
5
HBA
1
HBD
58.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.75
Kd 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 9.12 | 9.12 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.75 | 7.725 | 18.0 | 2 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.14 | 7.12 | 73.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Kd | = | 0.7586 | nM | 9.12 | Antagonistic activity for Alpha-1 adrenergic receptor was measured as inhibition... | 15935663 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 18.0 | nM | 7.75 | Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-... | 9022796 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 19.95 | nM | 7.7 | pKi value against rat 5-hydroxytryptamine 1A receptor. | 9022796 |
| D(2) dopamine receptor | Ki | = | 73.0 | nM | 7.14 | In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in... | 9022796 |
| D(2) dopamine receptor | Ki | = | 79.43 | nM | 7.1 | pKi value against rat Dopamine receptor D2. | 9022796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022796 | 10.1021/jm960496o | 5-hydroxytryptamine receptor 1A | 2 |
| 9022796 | 10.1021/jm960496o | D(2) dopamine receptor | 2 |
| 9022796 | 10.1021/jm960496o | No relevant target | 1 |
| 15935663 | 10.1016/j.bmcl.2005.05.003 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine