Compound Detail
CHEMBL427844
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CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL427844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWMJHCFRFHOSCO-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
555.4
MW (Da)
6.73
ALogP
4
HBA
2
HBD
80.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Ki 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 6.3 | 6.3 | 501.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 350070000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1410.0 | nM | Rattus norvegicus |
| Tmax | 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 | = | 0.1 | nM | 10.0 | Inhibition of EP1 receptor expressed in CHO cells assessed as calcium mobilizati... | 17098427 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 0.3981 | nM | 9.4 | Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO ce... | 17098427 |
| Thromboxane A2 receptor | IC50 | = | 2.512 | nM | 8.6 | Inhibition of TP receptor | 17098427 |
| Prostaglandin E2 receptor EP4 subtype | IC50 | = | 158.49 | nM | 6.8 | Inhibition of EP4 receptor | 17098427 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 501.19 | nM | 6.3 | Inhibition of EP3 receptor expressed in CHO cells assessed as calcium mobilizati... | 17098427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Rattus norvegicus | 5 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Thromboxane A2 receptor | 2 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Cytochrome P450 1A2 | 1 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Cytochrome P450 2C9 | 1 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Cytochrome P450 2C19 | 1 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Cytochrome P450 2D6 | 1 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Cytochrome P450 3A4 | 1 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 17098427 | 10.1016/j.bmcl.2006.10.078 | Prostaglandin E2 receptor EP4 subtype | 1 |
Data from ChEMBL 36 via Core Engine