Compound Detail
CHEMBL4129609
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Basic Information
| ChEMBL ID | CHEMBL4129609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNWZLHBHVRUTKF-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
4.26
ALogP
6
HBA
1
HBD
80.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Ki 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 8.06 | 8.06 | 8.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5.71 | microM/L.hr | Rattus norvegicus |
| CL | 94.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 70.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 2620.0 | nM | Rattus norvegicus |
| Cmax | 24800.0 | nM | Rattus norvegicus |
| Cmax | 75100.0 | nM | Rattus norvegicus |
| Cmax | 179000.0 | nM | Rattus norvegicus |
| F | 26.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 0.3 | nM | 9.52 | Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay | 29934246 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 8.7 | nM | 8.06 | Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay | 29934246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29934246 | 10.1016/j.bmcl.2018.06.022 | Rattus norvegicus | 10 |
| 29934246 | 10.1016/j.bmcl.2018.06.022 | ADMET | 6 |
| 29934246 | 10.1016/j.bmcl.2018.06.022 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 29934246 | 10.1016/j.bmcl.2018.06.022 | Homo sapiens | 1 |
| 29934246 | 10.1016/j.bmcl.2018.06.022 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 29934246 | 10.1016/j.bmcl.2018.06.022 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 29934246 | 10.1016/j.bmcl.2018.06.022 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 29934246 | 10.1016/j.bmcl.2018.06.022 | Salmonella typhimurium | 1 |
Data from ChEMBL 36 via Core Engine