Compound Detail
CHEMBL1819623
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CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1819623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYJIUFYVDCEUIV-KRWDZBQOSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
484.9
MW (Da)
4.63
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.77
IC50 2 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL3933 | IC50 | 8.13 | 8.13 | 7.4 | 2 |
| Prostaglandin D2 receptor CHEMBL3933 | Ki | 7.77 | 7.77 | 17.0 | 2 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 7.4 | nM | 8.13 | Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... | 21885288 |
| Prostaglandin D2 receptor | IC50 | = | 7.4 | nM | 8.13 | Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... | 21982795 |
| Prostaglandin D2 receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cell... | 21885288 |
| Prostaglandin D2 receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... | 21982795 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO ... | 21885288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21885288 | 10.1016/j.bmc.2011.08.007 | Prostaglandin D2 receptor | 2 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostaglandin D2 receptor | 2 |
| 21885288 | 10.1016/j.bmc.2011.08.007 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 21885288 | 10.1016/j.bmc.2011.08.007 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 21885288 | 10.1016/j.bmc.2011.08.007 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 21885288 | 10.1016/j.bmc.2011.08.007 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 21885288 | 10.1016/j.bmc.2011.08.007 | Prostacyclin receptor | 1 |
| 21885288 | 10.1016/j.bmc.2011.08.007 | Prostaglandin F2-alpha receptor | 1 |
| 21885288 | 10.1016/j.bmc.2011.08.007 | Thromboxane A2 receptor | 1 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine