Compound Detail
CHEMBL4084182
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Basic Information
| ChEMBL ID | CHEMBL4084182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIXQZLPGNXXTFM-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
27
PK Parameters
10
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
3.88
ALogP
2
HBA
3
HBD
57.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.67
EC50 1 meas. best 4.9
Ki 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.67 | 6.52 | 216.0 | 2 |
| Androgen receptor CHEMBL1871 | EC50 | 4.9 | 4.9 | 12680.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 161.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 166.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 829.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 856.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 53.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 57.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 119.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 141.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 414.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 480.0 | ng.hr.mL-1 | Mus musculus |
| CL | 469.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 438.18 | nM | Mus musculus |
| Cmax | 2147.4 | nM | Mus musculus |
| Cmax | 304.5 | nM | Mus musculus |
| Cmax | 674.3 | nM | Mus musculus |
| F | 40.0 | % | Mus musculus |
| F | 56.0 | % | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Vd | 57.6 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membra... | 28385503 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 216.0 | nM | 6.67 | Inhibition of human ERG | 28385503 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method | 28385503 |
| Androgen receptor | EC50 | = | 12680.0 | nM | 4.9 | Antagonist activity at full length human androgen receptor expressed in mammalia... | 28385503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Mus musculus | 17 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Plasma | 9 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Brain | 5 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Liver | 2 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | No relevant target | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Sigma non-opioid intracellular receptor 1 | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | MDA-MB-468 | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | ADMET | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine