Compound Detail
CHEMBL514802
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Basic Information
| ChEMBL ID | CHEMBL514802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVWATVUHMOYDJK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
4.21
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 4.91 | 4.91 | 12183.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2000000.0 | nM | Rattus norvegicus |
| T1/2 | 2.2 | hr | 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 D2 receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of radioligand from human recombinant DP1 receptor expressed in HEK... | 19307115 |
| Thromboxane A2 receptor | Ki | = | 12183.0 | nM | 4.91 | Displacement of radioligand from human recombinant TP receptor expressed in HEK2... | 19307115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19307115 | 10.1016/j.bmcl.2009.03.010 | Rattus norvegicus | 3 |
| 19307115 | 10.1016/j.bmcl.2009.03.010 | Prostaglandin D2 receptor | 1 |
| 19307115 | 10.1016/j.bmcl.2009.03.010 | Thromboxane A2 receptor | 1 |
| 19307115 | 10.1016/j.bmcl.2009.03.010 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine