Compound Detail
CHEMBL3084652
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Basic Information
| ChEMBL ID | CHEMBL3084652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZEVDVGPBUFIAW-JKHIJQBDSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
5.87
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.25 | 7.135 | 55.6 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.9 | 5.76 | 1250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 55.6 | nM | 7.25 | Inhibition of [3H]dopamine uptake from wild type human DAT expressed in COS-7 ce... | 38117239 |
| Sodium-dependent dopamine transporter | Ki | = | 95.5 | nM | 7.02 | Displacement of [3H]WIN35428 from wild type human DAT expressed in COS-7 cells i... | 38117239 |
| Unchecked | Ki | = | 1250.0 | nM | 5.9 | Displacement of [3H]WIN35428 from human DAT Y156F mutant expessed in COS-7 cells... | 38117239 |
| Unchecked | Ki | = | 2390.0 | nM | 5.62 | Inhibition of [3H]dopamine uptake from human DAT Y335A mutant expressed in COS-7... | 38117239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38117239 | 10.1021/acs.jmedchem.3c02037 | Unchecked | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 38117239 | 10.1021/acs.jmedchem.3c02037 | Sodium-dependent dopamine transporter | 2 |
| 19419864 | 10.1016/j.bmcl.2009.03.164 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine