Compound Detail
CHEMBL217053
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Basic Information
| ChEMBL ID | CHEMBL217053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMFOOUGJUFPBOG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
401.2
MW (Da)
3.33
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.82 | 8.22 | 1.5 | 2 |
| Prostaglandin D2 receptor 2 CHEMBL2291 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 84.0 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 1.5 | nM | 8.82 | Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells | 17154491 |
| Prostaglandin D2 receptor 2 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of mouse CRTH2 receptor | 17154491 |
| Prostaglandin D2 receptor 2 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induce... | 17154491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154491 | 10.1021/jm060657g | Mus musculus | 4 |
| 17154491 | 10.1021/jm060657g | Prostaglandin D2 receptor 2 | 3 |
| 17154491 | 10.1021/jm060657g | Rattus norvegicus | 3 |
| 17154491 | 10.1021/jm060657g | No relevant target | 3 |
| 17154491 | 10.1021/jm060657g | Glutamate [NMDA] receptor | 2 |
| 17154491 | 10.1021/jm060657g | GABA-A receptor; anion channel | 2 |
| 17154491 | 10.1021/jm060657g | Unchecked | 2 |
| 17154491 | 10.1021/jm060657g | Caco-2 | 2 |
| 17154491 | 10.1021/jm060657g | Type-2 angiotensin II receptor | 2 |
| 17154491 | 10.1021/jm060657g | Type-1 angiotensin II receptor | 2 |
| 17154491 | 10.1021/jm060657g | Prostaglandin D2 receptor | 2 |
| 17154491 | 10.1021/jm060657g | Homo sapiens | 1 |
| 17154491 | 10.1021/jm060657g | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 17154491 | 10.1021/jm060657g | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 17154491 | 10.1021/jm060657g | Adenosine receptor A1 | 1 |
| 17154491 | 10.1021/jm060657g | Adenosine receptor A2a | 1 |
| 17154491 | 10.1021/jm060657g | Sodium-dependent serotonin transporter | 1 |
| 17154491 | 10.1021/jm060657g | Adrenergic receptor alpha-2 | 1 |
| 17154491 | 10.1021/jm060657g | Prostaglandin G/H synthase 2 | 1 |
| 17154491 | 10.1021/jm060657g | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine