Compound Detail
CHEMBL570653
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CCNC(=O)c1ccc(Oc2c(OC)cc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL570653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHMCYEDYNPVSNL-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
583.5
MW (Da)
4.98
ALogP
7
HBA
3
HBD
140.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.7 | 8.4 | 2.0 | 3 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 4.8 | 4.8 | 16000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 2.0 | nM | 8.7 | Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presenc... | 19804971 |
| Prostaglandin D2 receptor 2 | IC50 | = | 2.0 | nM | 8.7 | Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by sci... | 22119474 |
| Prostaglandin D2 receptor 2 | IC50 | = | 16.0 | nM | 7.8 | Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by sci... | 22119474 |
| Prostaglandin D2 receptor | IC50 | = | 16000.0 | nM | 4.8 | Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in p... | 19804971 |
| Prostaglandin D2 receptor | IC50 | = | 16000.0 | nM | 4.8 | Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scinti... | 22119474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22119474 | 10.1016/j.bmcl.2011.10.123 | Prostaglandin D2 receptor 2 | 3 |
| 22119474 | 10.1016/j.bmcl.2011.10.123 | Prostaglandin D2 receptor | 2 |
| 19804971 | 10.1016/j.bmcl.2009.09.052 | Prostaglandin D2 receptor 2 | 1 |
| 19804971 | 10.1016/j.bmcl.2009.09.052 | Prostaglandin D2 receptor | 1 |
| 19804971 | 10.1016/j.bmcl.2009.09.052 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine