Compound Detail
CHEMBL131495
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Basic Information
| ChEMBL ID | CHEMBL131495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NECJNLXOJRDELU-UHFFFAOYSA-N |
14
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
1
Known Names
Molecular Properties
417.5
MW (Da)
4.47
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 15 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.5 | 8.15 | 3.2 | 2 |
| Histamine H1 receptor CHEMBL3943 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17880057 | 10.1021/jm070516u | 5-hydroxytryptamine receptor 2C | 1 |
| 17880057 | 10.1021/jm070516u | Histamine H1 receptor | 1 |
| 17880057 | 10.1021/jm070516u | Adrenergic receptor alpha-2 | 1 |
| 17880057 | 10.1021/jm070516u | Adrenergic receptor alpha-1 | 1 |
| 17880057 | 10.1021/jm070516u | Muscarinic acetylcholine receptor M4 | 1 |
| 17880057 | 10.1021/jm070516u | Muscarinic acetylcholine receptor M1 | 1 |
| 17880057 | 10.1021/jm070516u | Sodium-dependent serotonin transporter | 1 |
| 17880057 | 10.1021/jm070516u | 5-hydroxytryptamine receptor 7 | 1 |
| 17880057 | 10.1021/jm070516u | 5-hydroxytryptamine receptor 6 | 1 |
| 12565939 | 10.1016/s0960-894x(02)00996-4 | D(2) dopamine receptor | 1 |
| 17880057 | 10.1021/jm070516u | 5-hydroxytryptamine receptor 2B | 1 |
| 17880057 | 10.1021/jm070516u | 5-hydroxytryptamine receptor 2A | 1 |
| 17880057 | 10.1021/jm070516u | 5-hydroxytryptamine receptor 1A | 1 |
| 17880057 | 10.1021/jm070516u | D(4) dopamine receptor | 1 |
| 17880057 | 10.1021/jm070516u | D(3) dopamine receptor | 1 |
| 17880057 | 10.1021/jm070516u | D(2) dopamine receptor | 1 |
| 12565939 | 10.1016/s0960-894x(02)00996-4 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine