Compound Detail
CHEMBL1813121
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Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL1813121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVMZTWUJULFMLF-IBGZPJMESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
5.19
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.36
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL3933 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Prostaglandin D2 receptor CHEMBL3933 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 7.04 | 7.04 | 92.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 2.2 | nM | 8.66 | Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhi... | 21737285 |
| Prostaglandin D2 receptor | Ki | = | 4.4 | nM | 8.36 | Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... | 21737285 |
| Prostacyclin receptor | Ki | = | 92.0 | nM | 7.04 | Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells afte... | 21737285 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 600.0 | nM | 6.22 | Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... | 21737285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostaglandin D2 receptor | 2 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostacyclin receptor | 1 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Cavia porcellus | 1 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostaglandin F2-alpha receptor | 1 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine