Compound Detail
CHEMBL2036210
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Basic Information
| ChEMBL ID | CHEMBL2036210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZEGCAWKLRVSGX-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
393.3
MW (Da)
3.97
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Ki 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11212.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.0 | mL.min-1.kg-1 | Mus musculus |
| F | 76.0 | % | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 5.7 | nM | 8.24 | Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane... | 24900284 |
| Prostaglandin D2 receptor 2 | IC50 | = | 37.0 | nM | 7.43 | Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane asses... | 24900284 |
| Cytochrome P450 2C19 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate... | 24900284 |
| Cytochrome P450 2C8 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate ... | 24900284 |
| Cytochrome P450 2C9 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate ... | 24900284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900284 | 10.1021/ml200223s | Mus musculus | 5 |
| 24900284 | 10.1021/ml200223s | Prostaglandin D2 receptor 2 | 4 |
| 24900284 | 10.1021/ml200223s | Liver microsomes | 2 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 1A2 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2B6 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 3A4 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2D6 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2C8 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2C9 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2C19 | 1 |
| 24900284 | 10.1021/ml200223s | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine