Compound Detail
CHEMBL201976
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Basic Information
| ChEMBL ID | CHEMBL201976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULUHBYVKNOUSDX-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
4.39
ALogP
3
HBA
0
HBD
33.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Ki 3 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.66 | 5.66 | 2180.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.48 | 5.48 | 3330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 93.0 | nM | 7.03 | Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell... | 16480278 |
| Sodium-dependent noradrenaline transporter | Ki | = | 95.0 | nM | 7.02 | Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells | 16480278 |
| Sodium-dependent dopamine transporter | Ki | = | 105.0 | nM | 6.98 | Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent dopamine transporter | IC50 | = | 122.0 | nM | 6.91 | Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent serotonin transporter | IC50 | = | 2180.0 | nM | 5.66 | Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells | 16480278 |
| Sodium-dependent serotonin transporter | Ki | = | 3330.0 | nM | 5.48 | Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells | 16480278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16480278 | 10.1021/jm050797a | Sodium-dependent dopamine transporter | 2 |
| 16480278 | 10.1021/jm050797a | Sodium-dependent serotonin transporter | 2 |
| 16480278 | 10.1021/jm050797a | Sodium-dependent noradrenaline transporter | 2 |
Data from ChEMBL 36 via Core Engine