Compound Detail
CHEMBL2036226
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Cc1ccc(CCC(=O)N(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2036226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMRPASYLFPXEMA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.88
ALogP
6
HBA
1
HBD
108.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 2.5 | nM | 8.6 | Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane... | 24900284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900284 | 10.1021/ml200223s | Prostaglandin D2 receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine