Compound Detail
CHEMBL1774902
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O=C(O)c1cc(-c2ccc([C@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL1774902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTXQUOONYQJDAF-QHCPKHFHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
490.4
MW (Da)
7.49
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at chimpanzee P2Y14 receptor expressed in HEK293 cells asses... | 21507640 |
| Unchecked | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]-UDP from chimpanzee P2Y14 receptor expressed in HEK293 cell... | 21507640 |
| P2Y purinoceptor 14 | IC50 | = | 51.0 | nM | 7.29 | Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed a... | 21507640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Unchecked | 2 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine