Compound Detail
CHEMBL1643789
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O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL1643789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHOXPFJGCQEEJL-OAQYLSRUSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
4.75
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Ki 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.39 | 8.315 | 4.1 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.8 | 5.8 | 1569.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 5.64 | 5.64 | 2292.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 1.4 | nM | 8.85 | Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 4.1 | nM | 8.39 | Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 5.7 | nM | 8.24 | Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell... | 21106375 |
| Thromboxane A2 receptor | Ki | = | 1569.0 | nM | 5.8 | Binding affinity to thromboxane receptor | 21106375 |
| Prostaglandin D2 receptor | Ki | = | 2292.0 | nM | 5.64 | Binding affinity to prostanoid DP1 receptor | 21106375 |
| Cytochrome P450 2C9 | IC50 | = | 21000.0 | nM | 4.68 | 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 | Cytochrome P450 3A4 | 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