Compound Detail
CHEMBL1207972
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Basic Information
| ChEMBL ID | CHEMBL1207972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJPAXYLYYQIFCK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
10
PK Parameters
11
Publications
0
Known Names
Molecular Properties
406.2
MW (Da)
5.40
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.32
Ki 1 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Kd | 7.32 | 7.32 | 47.9 | 2 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.76 | 5.76 | 1737.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 84.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 59.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 180.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 19.5 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 2.0 | mL.min-1.kg-1 | Homo sapiens |
| F | 13.8 | % | Mus musculus |
| Fu | 0.005 | - | Mus musculus |
| Fu | 2.88e-05 | - | Macaca fascicularis |
| Fu | 2.4e-05 | - | Homo sapiens |
| T1/2 | 1.083 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | Kd | = | 47.86 | nM | 7.32 | Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as i... | 23218714 |
| Prostaglandin E2 receptor EP1 subtype | Kd | = | 47.9 | nM | 7.32 | Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as i... | 23218714 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 1737.8 | nM | 5.76 | Antagonist activity at mouse EP2 receptor | 23218714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32985885 | 10.1021/acs.jmedchem.0c01033 | ADMET | 8 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Mus musculus | 4 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 32985885 | 10.1021/acs.jmedchem.0c01033 | No relevant target | 2 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Plasma | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Liver | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Unchecked | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Thromboxane A2 receptor | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP2 subtype | 1 |
Data from ChEMBL 36 via Core Engine