Compound Detail
CHEMBL94751
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Basic Information
| ChEMBL ID | CHEMBL94751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFRFCEJVGONUHG-NRFANRHFSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.69
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.09
Ki 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.09 | 7.09 | 81.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 7.03 | 7.03 | 94.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 56.0 | % | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 81.0 | nM | 7.09 | Tested for Concentration required for the inhibition of ADP-induced aggregation ... | 11133092 |
| Prostacyclin receptor | IC50 | = | 81.0 | nM | 7.09 | Agonist activity at PGI2 receptor in Homo sapiens (human) platelets assessed as ... | - |
| Prostacyclin receptor | IC50 | = | 81.0 | nM | 7.09 | Agonist activity at PGI2 in human platelet-rich plasma assessed as inhibition of... | 27484513 |
| Prostacyclin receptor | Ki | = | 94.0 | nM | 7.03 | Tested for inhibition of 3[H]-iloprost binding to human IP receptor | 11133092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133092 | 10.1016/s0960-894x(00)00571-0 | Rattus norvegicus | 2 |
| - | 10.1007/s00044-012-0261-1 | Rattus norvegicus | 2 |
| 11133092 | 10.1016/s0960-894x(00)00571-0 | Homo sapiens | 1 |
| 11133092 | 10.1016/s0960-894x(00)00571-0 | Prostacyclin receptor | 1 |
| - | 10.1007/s00044-012-0261-1 | Prostacyclin receptor | 1 |
| 27484513 | 10.1016/j.ejmech.2016.07.061 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine