Compound Detail
CHEMBL2036223
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Basic Information
| ChEMBL ID | CHEMBL2036223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NERZSSGUGILTQW-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.13
ALogP
6
HBA
1
HBD
108.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.24
Ki 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 5.4 | nM | 8.27 | Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane... | 24900284 |
| Prostaglandin D2 receptor 2 | IC50 | = | 57.0 | nM | 7.24 | Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane asses... | 24900284 |
| Cytochrome P450 2C8 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate ... | 24900284 |
| Cytochrome P450 2C9 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate ... | 24900284 |
| Cytochrome P450 2C19 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate... | 24900284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900284 | 10.1021/ml200223s | Prostaglandin D2 receptor 2 | 4 |
| 24900284 | 10.1021/ml200223s | Liver microsomes | 2 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2C8 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2C9 | 1 |
| 24900284 | 10.1021/ml200223s | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine