Compound Detail
CHEMBL256970
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Basic Information
| ChEMBL ID | CHEMBL256970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTPBZYGSXVZQMN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
290.8
MW (Da)
4.21
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 6.0 | nM | 8.22 | Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in ... | 18417343 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 26.0 | nM | 7.58 | Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK... | 18417343 |
| Sodium-dependent dopamine transporter | IC50 | = | 1680.0 | nM | 5.78 | Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells | 18417343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18417343 | 10.1016/j.bmcl.2008.03.082 | Sodium-dependent serotonin transporter | 1 |
| 18417343 | 10.1016/j.bmcl.2008.03.082 | Sodium-dependent noradrenaline transporter | 1 |
| 18417343 | 10.1016/j.bmcl.2008.03.082 | Sodium-dependent dopamine transporter | 1 |
| 18417343 | 10.1016/j.bmcl.2008.03.082 | Liver microsomes | 1 |
| 18417343 | 10.1016/j.bmcl.2008.03.082 | Hepatocyte | 1 |
| 18417343 | 10.1016/j.bmcl.2008.03.082 | Cytochrome P450 2D6 | 1 |
| 18417343 | 10.1016/j.bmcl.2008.03.082 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine