Compound Detail
CHEMBL207577
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Basic Information
| ChEMBL ID | CHEMBL207577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHIIXYUVEXKWSO-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
404.9
MW (Da)
6.71
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 8.3 | 8.0333 | 5.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.1 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 8.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 54.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 54.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 4.266 | nM | 8.37 | Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i... | 16503138 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 5.012 | nM | 8.3 | Inhibition of human EP1 receptor | 17084082 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 12.59 | nM | 7.9 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells | 16503138 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 12.59 | nM | 7.9 | Displacement of [3H]PGE2 from EP1 receptor | 18262416 |
| Cytochrome P450 2C9 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of CYP450 2C9 | 16503138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Rattus norvegicus | 3 |
| 17084082 | 10.1016/j.bmcl.2006.10.041 | Rattus norvegicus | 3 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Liver microsomes | 2 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Cytochrome P450 2C9 | 1 |
| 17084082 | 10.1016/j.bmcl.2006.10.041 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 17084082 | 10.1016/j.bmcl.2006.10.041 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 18262416 | 10.1016/j.bmcl.2008.01.071 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 18262416 | 10.1016/j.bmcl.2008.01.071 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine