Compound Detail
CHEMBL1643783
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Basic Information
| ChEMBL ID | CHEMBL1643783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTGREDPOEXITQK-CQSZACIVSA-N |
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.18
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Ki 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.74 | 8.67 | 1.8 | 2 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 5.97 | 5.97 | 1079.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.67 | 5.67 | 2152.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
| T1/2 | 16.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 1.6 | nM | 8.8 | Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 1.8 | nM | 8.74 | Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 2.5 | nM | 8.6 | Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell... | 21106375 |
| Prostaglandin D2 receptor | Ki | = | 1079.0 | nM | 5.97 | Binding affinity to prostanoid DP1 receptor | 21106375 |
| Thromboxane A2 receptor | Ki | = | 2152.0 | nM | 5.67 | Binding affinity to thromboxane receptor | 21106375 |
| Cytochrome P450 2C9 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of CYP2C9 | 21106375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor 2 | 3 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Rattus norvegicus | 3 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Cytochrome P450 3A4 | 2 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | ADMET | 2 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Thromboxane A2 receptor | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Cytochrome P450 2D6 | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Cytochrome P450 2C9 | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | No relevant target | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine