Compound Detail
CHEMBL1774897
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CS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
Basic Information
| ChEMBL ID | CHEMBL1774897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVZLAIVAPOSHEX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
6.24
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.07
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 16000.0 | nM | Mus musculus |
| F | 4.0 | % | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]-UDP from chimpanzee P2Y14 receptor expressed in HEK293 cell... | 21507640 |
| Unchecked | IC50 | = | 86.0 | nM | 7.07 | Antagonist activity at chimpanzee P2Y14 receptor expressed in HEK293 cells asses... | 21507640 |
| P2Y purinoceptor 14 | IC50 | = | 330.0 | nM | 6.48 | 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 | Mus musculus | 4 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Unchecked | 2 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | P2Y purinoceptor 14 | 1 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine