Compound Detail
CHEMBL1237149
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Br.O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCc4[nH]c5ccc(F)cc5c4C3)c2o1
Basic Information
| ChEMBL ID | CHEMBL1237149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKKCCGZSAOMADB-DMZSRLFGSA-N |
| Parent Compound | CHEMBL566356 |
| Active Moiety | CHEMBL566356 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
3.81
ALogP
4
HBA
2
HBD
68.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]spiperone from D2 receptor | 19720528 |
| Sodium-dependent serotonin transporter | Ki | = | 460.0 | nM | 6.34 | Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... | 19720528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19720528 | 10.1016/j.bmcl.2009.08.050 | Sodium-dependent serotonin transporter | 1 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine