Compound Detail
CHEMBL4170613
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Basic Information
| ChEMBL ID | CHEMBL4170613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIYLYIWKFMVSIA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301924 |
| Active Moiety | CHEMBL4301924 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
512.4
MW (Da)
2.27
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.3 | 6.3 | 506.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes a... | 29425815 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membra... | 29425815 |
| Adrenergic receptor alpha-1 | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]-prazosin from alpha1-adrenergic receptor in rat brain corte... | 29425815 |
| D(2) dopamine receptor | Ki | = | 506.0 | nM | 6.3 | Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... | 29425815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29425815 | 10.1016/j.ejmech.2018.01.093 | Mus musculus | 7 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | Beta-1 adrenergic receptor | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | Adrenergic receptor alpha-2 | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | Adrenergic receptor alpha-1 | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | 5-hydroxytryptamine receptor 7 | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | 5-hydroxytryptamine receptor 1A | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine