Compound Detail
CHEMBL257997
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Basic Information
| ChEMBL ID | CHEMBL257997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHWLTFVCTHSYTI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1206294 |
| Active Moiety | CHEMBL1206294 |
3
Targets
6
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
334.8
MW (Da)
4.64
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
IC50 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 9.3 | 9.3 | 0.5 | 2 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 8.2 | 8.2 | 6.3 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 6.5 | 6.5 | 316.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.2 | 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 | = | 0.5012 | nM | 9.3 | Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed... | 18378447 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 0.5 | nM | 9.3 | Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed... | 18378447 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 6.31 | nM | 8.2 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells | 18378447 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 6.3 | nM | 8.2 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells | 18378447 |
| Thromboxane A2 receptor | Ki | = | 31.62 | nM | 7.5 | Antagonist activity against TP receptor by FLIPR assay | 18378447 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 316.23 | nM | 6.5 | Antagonist activity against EP3 receptor by FLIPR assay | 18378447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18378447 | 10.1016/j.bmcl.2008.03.018 | Prostaglandin E2 receptor EP1 subtype | 4 |
| 18378447 | 10.1016/j.bmcl.2008.03.018 | Liver | 2 |
| 18378447 | 10.1016/j.bmcl.2008.03.018 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 18378447 | 10.1016/j.bmcl.2008.03.018 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine