Compound Detail
CHEMBL1683577
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Basic Information
| ChEMBL ID | CHEMBL1683577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUTKICDSXNUMBM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
363.3
MW (Da)
3.24
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 7.93 | 6.43 | 11.8 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.54 | 4.54 | 28900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| Fu | 0.00114 | - | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 11.8 | nM | 7.93 | Inhibition of rat liver SCD1 using [3H]-stearoylCoA | 21324691 |
| Acyl-CoA desaturase 1 | IC50 | = | 11700.0 | nM | 4.93 | Inhibition of rat SCD1 by rat microsomal assay | 23265904 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 28900.0 | nM | 4.54 | Inhibition of human ERG by patch clamp assay | 21324691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Rattus norvegicus | 9 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Plasma | 7 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Liver microsomes | 2 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Acyl-CoA desaturase 1 | 1 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | ADMET | 1 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Cytochrome P450 1A2 | 1 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Cytochrome P450 2C9 | 1 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Cytochrome P450 2D6 | 1 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Cytochrome P450 3A4 | 1 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Cytochrome P450 2C19 | 1 |
| 21324691 | 10.1016/j.bmcl.2011.01.113 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23265904 | 10.1016/j.bmcl.2012.11.075 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine