Compound Detail
CHEMBL336771
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Basic Information
| ChEMBL ID | CHEMBL336771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPSGDPNMACULHA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
5.00
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.3 | nM | 8.89 | In vitro binding affinity for serotonin reuptake sites in rat frontal cortex mem... | 12565939 |
| D(2) dopamine receptor | Ki | = | 10.0 | nM | 8.0 | In vitro binding affinity at human cloned dopamine receptor D2 (long) stably exp... | 12565939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565939 | 10.1016/s0960-894x(02)00996-4 | Mus musculus | 2 |
| 12565939 | 10.1016/s0960-894x(02)00996-4 | 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