Compound Detail
CHEMBL187299
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Basic Information
| ChEMBL ID | CHEMBL187299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXDNFTZMINGRGD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.4
MW (Da)
3.81
ALogP
6
HBA
0
HBD
72.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.38 | 6.38 | 413.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 0.52 | nM | 9.28 | Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate | 15482938 |
| Sodium-dependent serotonin transporter | Ki | = | 0.62 | nM | 9.21 | Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral c... | 15482938 |
| Norepinephrine transporter | Ki | = | 413.0 | nM | 6.38 | Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral ... | 15482938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482938 | 10.1016/j.bmcl.2004.08.049 | Sodium-dependent dopamine transporter | 1 |
| 15482938 | 10.1016/j.bmcl.2004.08.049 | Sodium-dependent serotonin transporter | 1 |
| 15482938 | 10.1016/j.bmcl.2004.08.049 | Norepinephrine transporter | 1 |
| 15482938 | 10.1016/j.bmcl.2004.08.049 | Monoamine transporters; serotonin & dopamine | 1 |
| 15482938 | 10.1016/j.bmcl.2004.08.049 | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine