Compound Detail
CHEMBL27429
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Basic Information
| ChEMBL ID | CHEMBL27429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJNTXRMRYBQFCQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
413.6
MW (Da)
3.31
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Dopamine receptor CHEMBL2093868 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.085 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 2.0 | nM | 8.7 | Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonin ... | - |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 2.0 | nM | 8.7 | In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH... | 15026055 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.995 | nM | 8.7 | Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... | 8568799 |
| Adrenergic receptor alpha-1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of [3H]WB-4101 binding to alpha-1-adrenergic receptor from rat cerebr... | 6131130 |
| Dopamine receptor | IC50 | = | 51.0 | nM | 7.29 | Inhibition of [3H]spiperone binding to dopamine receptor from rat corpus striata... | 6131130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6131130 | 10.1021/jm00356a014 | Dopamine receptor | 2 |
| - | 10.1016/0960-894X(96)00081-9 | 5-hydroxytryptamine receptor 1A | 1 |
| - | 10.1016/0960-894X(96)00081-9 | Adrenergic receptor alpha-1 | 1 |
| 15026055 | 10.1016/j.bmcl.2004.01.045 | 5-hydroxytryptamine receptor 1A | 1 |
| 15026055 | 10.1016/j.bmcl.2004.01.045 | ADMET | 1 |
| 8568799 | 10.1021/jm950410b | 5-hydroxytryptamine receptor 1A | 1 |
| 6131130 | 10.1021/jm00356a014 | Rattus norvegicus | 1 |
| 6131130 | 10.1021/jm00356a014 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine