Compound Detail
CHEMBL207174
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Basic Information
| ChEMBL ID | CHEMBL207174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVEWBMDPAYFEFT-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.9
MW (Da)
6.95
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Ki 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 7.54 | 7.52 | 28.8 | 2 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 7.3 | 7.3 | 50.1 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 64.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 64.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.3 | 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 | = | 28.84 | nM | 7.54 | Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i... | 16503138 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 31.62 | nM | 7.5 | Antagonist activity at EP1 receptor assessed as calcium mobilization by FLIPR as... | 19036582 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 50.12 | nM | 7.3 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells | 16503138 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 50.12 | nM | 7.3 | Binding affinity to EP1 receptor | 19036582 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 50.12 | nM | 7.3 | Displacement of [3H]PGE2 from EP1 receptor | 19036582 |
| Cytochrome P450 2C9 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CYP450 2C9 | 16503138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Rattus norvegicus | 3 |
| 19036582 | 10.1016/j.bmcl.2008.11.032 | Rattus norvegicus | 3 |
| 19036582 | 10.1016/j.bmcl.2008.11.032 | Prostaglandin E2 receptor EP1 subtype | 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 |
| 19036582 | 10.1016/j.bmcl.2008.11.032 | Liver microsomes | 2 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine