Compound Detail
CHEMBL2021577
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Basic Information
| ChEMBL ID | CHEMBL2021577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUSAYELUMYRKMP-CIUDSAMLSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
155.2
MW (Da)
0.88
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.6
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.3 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.2 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 25.12 | nM | 7.6 | Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... | 20170186 |
| Sodium-dependent dopamine transporter | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... | 20170186 |
| Sodium-dependent noradrenaline transporter | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... | 20170186 |
| Cytochrome P450 2D6 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human CYP2CD6 by fluorescence assay | 20170186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20170186 | 10.1021/jm901818u | Liver microsomes | 2 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 3A4 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 2D6 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 2C19 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 2C9 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 1A2 | 1 |
| 20170186 | 10.1021/jm901818u | Sodium-dependent dopamine transporter | 1 |
| 20170186 | 10.1021/jm901818u | Sodium-dependent noradrenaline transporter | 1 |
| 20170186 | 10.1021/jm901818u | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine