Compound Detail
CHEMBL100941
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL100941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAWYJKWTZBQTRU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.2
MW (Da)
4.69
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Sodium-dependent dopamine transporter CHEMBL5032 | IC50 | 8.02 | 7.93 | 9.6 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.48 | 7.115 | 33.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 3.311 | nM | 8.48 | Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor | 22300887 |
| Sodium-dependent dopamine transporter | IC50 | = | 9.6 | nM | 8.02 | Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... | 10206550 |
| Sodium-dependent dopamine transporter | IC50 | = | 14.3 | nM | 7.84 | Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... | 10206550 |
| Sodium-dependent serotonin transporter | IC50 | = | 33.4 | nM | 7.48 | Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... | 10206550 |
| Sodium-dependent serotonin transporter | IC50 | = | 180.0 | nM | 6.75 | Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... | 10206550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206550 | 10.1016/s0960-894x(99)00098-0 | Sodium-dependent dopamine transporter | 2 |
| 10206550 | 10.1016/s0960-894x(99)00098-0 | Sodium-dependent serotonin transporter | 2 |
| 22300887 | 10.1016/j.bmc.2012.01.014 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine