Compound Detail
CHEMBL1643768
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Basic Information
| ChEMBL ID | CHEMBL1643768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CANCTKXGRVNXFP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.04
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.22
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 9.22 | 8.72 | 0.6 | 2 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 6.18 | 6.18 | 653.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.86 | 5.86 | 1394.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 0.6 | nM | 9.22 | Inhibition of CRTH2 | 22224640 |
| Prostaglandin D2 receptor 2 | IC50 | = | 3.6 | nM | 8.44 | Inhibition of CRTH2 | 22224640 |
| Prostaglandin D2 receptor 2 | Ki | = | 6.0 | nM | 8.22 | Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... | 21106375 |
| Prostaglandin D2 receptor | Ki | = | 653.0 | nM | 6.18 | Binding affinity to prostanoid DP1 receptor | 21106375 |
| Thromboxane A2 receptor | Ki | = | 1394.0 | nM | 5.86 | Binding affinity to thromboxane receptor | 21106375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 11 |
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| 22224640 | 10.1021/jm2013997 | Prostaglandin D2 receptor 2 | 2 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 1 |
| 22224640 | 10.1021/jm2013997 | Thromboxane A2 receptor | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Thromboxane A2 receptor | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor | 1 |
Data from ChEMBL 36 via Core Engine