Compound Detail
CHEMBL1204410
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Basic Information
| ChEMBL ID | CHEMBL1204410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWOLHZITFDHKDN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1077209 |
| Active Moiety | CHEMBL1077209 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.08
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells | 20153188 |
| Sodium-dependent serotonin transporter | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of serotonin uptake at human SERT expressed in human JAR | 20153188 |
| Sodium-dependent dopamine transporter | IC50 | = | 6600.0 | nM | 5.18 | Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells | 20153188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Sodium-dependent noradrenaline transporter | 1 |
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Sodium-dependent serotonin transporter | 1 |
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Sodium-dependent dopamine transporter | 1 |
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Liver microsomes | 1 |
| 20153188 | 10.1016/j.bmcl.2010.01.056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine