Compound Detail
CHEMBL208791
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Basic Information
| ChEMBL ID | CHEMBL208791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTOHPDRFIIYBBJ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
480.3
MW (Da)
6.63
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 8.2 | 8.2 | 6.3 | 4 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| T1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 6.31 | nM | 8.2 | Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells | 16697196 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 6.31 | nM | 8.2 | Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 ... | 17175160 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 6.31 | nM | 8.2 | Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 ... | 17175160 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 6.31 | nM | 8.2 | Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO ce... | 17098427 |
| Cytochrome P450 2C9 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CYP450 2C9 | 16697196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16697196 | 10.1016/j.bmcl.2006.04.073 | Rattus norvegicus | 5 |
| 17175160 | 10.1016/j.bmcl.2006.11.059 | Rattus norvegicus | 3 |
| 17175160 | 10.1016/j.bmcl.2006.11.059 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 16697196 | 10.1016/j.bmcl.2006.04.073 | Cytochrome P450 2C9 | 1 |
| 16697196 | 10.1016/j.bmcl.2006.04.073 | Cytochrome P450 | 1 |
| 16697196 | 10.1016/j.bmcl.2006.04.073 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Prostaglandin E2 receptor EP1 subtype | 1 |
Data from ChEMBL 36 via Core Engine