Compound Detail
CHEMBL1643772
CRTH2-negative-control Enter ChEMBL ID:
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CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1643772 |
| Name | CRTH2-negative-control |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEMUNJONNGSREM-OAHLLOKOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.45
ALogP
6
HBA
1
HBD
113.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 5.96 | 5.96 | 1083.0 | 3 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.49 | 5.49 | 3235.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.19 | 5.19 | 6489.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 1083.0 | nM | 5.96 | Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... | 21106375 |
| Prostaglandin D2 receptor 2 | Ki | = | 1083.0 | nM | 5.96 | Prostanoid receptor binding assay (PTGDR2) | - |
| Prostaglandin D2 receptor 2 | Ki | = | 1083.0 | nM | 5.96 | Affinity Biochemical interaction (Prostanoid receptor binding assay) EUB0000334a... | - |
| Sodium-dependent dopamine transporter | Ki | = | 3235.0 | nM | 5.49 | Selectivity interaction (Prostanoid receptor binding assay) EUB0000334a SLC6A3 | - |
| Thromboxane A2 receptor | Ki | = | 6489.0 | nM | 5.19 | Selectivity interaction (Prostanoid receptor binding assay) EUB0000334a TBXA2R | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507290 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507290 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507290 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4507290 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4507290 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 8 |
| - | 10.6019/CHEMBL4507290 | Unchecked | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507290 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507290 | Hepatocyte growth factor receptor | 3 |
| - | 10.6019/CHEMBL4507290 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507290 | Fibroblast growth factor receptor 3 | 2 |
| - | 10.6019/CHEMBL4507290 | Prostaglandin D2 receptor 2 | 2 |
| - | 10.6019/CHEMBL4507290 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
| - | 10.6019/CHEMBL4507290 | Tyrosine-protein kinase JAK1 | 2 |
Data from ChEMBL 36 via Core Engine