Compound Detail
CHEMBL206096
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Basic Information
| ChEMBL ID | CHEMBL206096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDRGQJRCUVUELE-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
415.9
MW (Da)
6.35
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Ki 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.3 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 6.607 | nM | 8.18 | Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i... | 16503138 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 100.0 | nM | 7.0 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells | 16503138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Cytochrome P450 3A4 | 1 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Cytochrome P450 1A2 | 1 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Cytochrome P450 2C19 | 1 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine