Compound Detail
CHEMBL473966
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Basic Information
| ChEMBL ID | CHEMBL473966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTTIJAHCUAQKMW-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
2.92
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.67
IC50 2 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.74 | 7.74 | 18.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.67 | 7.67 | 21.2 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 4.71 | 4.71 | 19332.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 4.69 | 4.69 | 20370.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 4.17 | 4.17 | 66988.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.15 | hr | Rattus norvegicus |
| T1/2 | 0.975 | hr | Mus musculus |
| T1/2 | 2.15 | hr | Rattus norvegicus |
| T1/2 | 0.975 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 18.4 | nM | 7.74 | Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 ce... | 19256502 |
| Sodium-dependent serotonin transporter | Ki | = | 21.2 | nM | 7.67 | Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel... | 19256502 |
| Sodium-dependent noradrenaline transporter | Ki | = | 19332.0 | nM | 4.71 | Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell... | 19256502 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 20370.0 | nM | 4.69 | Displacement of [3H]norepinephrine from human recombinant NET expressed in HEK29... | 19256502 |
| Sodium-dependent dopamine transporter | Ki | = | 66988.0 | nM | 4.17 | Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cell... | 19256502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19256502 | 10.1021/jm8010993 | Sodium-dependent dopamine transporter | 2 |
| 19256502 | 10.1021/jm8010993 | Sodium-dependent serotonin transporter | 2 |
| 19256502 | 10.1021/jm8010993 | Sodium-dependent noradrenaline transporter | 2 |
| 19256502 | 10.1021/jm8010993 | Liver microsomes | 1 |
| 19256502 | 10.1021/jm8010993 | ADMET | 1 |
| 19201198 | 10.1016/j.bmc.2009.01.023 | Liver microsomes | 1 |
| 19201198 | 10.1016/j.bmc.2009.01.023 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine