Compound Detail
CHEMBL369997
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Basic Information
| ChEMBL ID | CHEMBL369997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEFDYDISPNHKAM-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
313.5
MW (Da)
4.86
ALogP
3
HBA
0
HBD
20.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
Ki 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.58 | 6.58 | 263.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.27 | 6.27 | 539.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.71 | 5.71 | 1960.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.48 | 5.48 | 3320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 263.0 | nM | 6.58 | Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell... | 16480278 |
| Sodium-dependent noradrenaline transporter | Ki | = | 370.0 | nM | 6.43 | Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells | 16480278 |
| Sodium-dependent dopamine transporter | Ki | = | 460.0 | nM | 6.34 | Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent dopamine transporter | IC50 | = | 539.0 | nM | 6.27 | Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent serotonin transporter | IC50 | = | 1960.0 | nM | 5.71 | Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells | 16480278 |
| Sodium-dependent serotonin transporter | Ki | = | 3320.0 | 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 |
| 16480278 | 10.1021/jm050797a | 5-hydroxytryptamine receptor 1A | 1 |
| 16480278 | 10.1021/jm050797a | 5-hydroxytryptamine receptor 1B | 1 |
| 16480278 | 10.1021/jm050797a | 5-hydroxytryptamine receptor 2C | 1 |
| 16480278 | 10.1021/jm050797a | D(1A) dopamine receptor | 1 |
| 16480278 | 10.1021/jm050797a | D(2) dopamine receptor | 1 |
| 16480278 | 10.1021/jm050797a | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine