Compound Detail
CHEMBL4100146
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Basic Information
| ChEMBL ID | CHEMBL4100146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMWQDIKJRCJGMY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
261.1
MW (Da)
1.20
ALogP
1
HBA
2
HBD
64.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 3 CHEMBL2073673 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Solute carrier family 22 member 1 CHEMBL5685 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Solute carrier family 22 member 2 CHEMBL1743122 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 3 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptak... | 28811134 |
| Solute carrier family 22 member 1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptak... | 28811134 |
| Solute carrier family 22 member 2 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptak... | 28811134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28811134 | 10.1016/j.bmcl.2017.08.008 | Unchecked | 2 |
| 28811134 | 10.1016/j.bmcl.2017.08.008 | Solute carrier family 22 member 2 | 1 |
| 28811134 | 10.1016/j.bmcl.2017.08.008 | Solute carrier family 22 member 3 | 1 |
| 28811134 | 10.1016/j.bmcl.2017.08.008 | Solute carrier family 22 member 1 | 1 |
Data from ChEMBL 36 via Core Engine