Compound Detail
CHEMBL1762475
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Basic Information
| ChEMBL ID | CHEMBL1762475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKEZEUVEUQSKDY-PKLMIRHRSA-N |
| Parent Compound | CHEMBL1789224 |
| Active Moiety | CHEMBL1789224 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
334.3
MW (Da)
4.31
ALogP
3
HBA
1
HBD
45.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.15 | 6.36 | 71.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 71.0 | nM | 7.15 | Inhibition of human recombinant iNOS | 21398123 |
| Cytochrome P450 2D6 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP2D6 | 21398123 |
| Nitric oxide synthase, inducible | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide productio... | 21398123 |
| Sodium-dependent serotonin transporter | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of serotonin transporter | 21398123 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of NET | 21398123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21398123 | 10.1016/j.bmcl.2011.02.061 | Nitric oxide synthase, inducible | 2 |
| 21398123 | 10.1016/j.bmcl.2011.02.061 | Unchecked | 1 |
| 21398123 | 10.1016/j.bmcl.2011.02.061 | Nitric oxide sythases; iNOS & nNOS | 1 |
| 21398123 | 10.1016/j.bmcl.2011.02.061 | Sodium-dependent noradrenaline transporter | 1 |
| 21398123 | 10.1016/j.bmcl.2011.02.061 | Sodium-dependent serotonin transporter | 1 |
| 21398123 | 10.1016/j.bmcl.2011.02.061 | Cytochrome P450 2D6 | 1 |
| 21398123 | 10.1016/j.bmcl.2011.02.061 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21398123 | 10.1016/j.bmcl.2011.02.061 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine