Compound Detail
CHEMBL4224708
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CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CC[C@H]1CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL4224708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEQASZAURDGDEF-NSHDSACASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
5.32
ALogP
5
HBA
1
HBD
76.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of PDE2 (unknown origin) | 29534798 |
| Prostaglandin D2 receptor | IC50 | = | 38.0 | nM | 7.42 | Antagonist activity at DP1 receptor (unknown origin) | 29534798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29534798 | 10.1016/j.bmcl.2018.01.039 | Unchecked | 10 |
| 29534798 | 10.1016/j.bmcl.2018.01.039 | Prostaglandin D2 receptor | 1 |
| 29534798 | 10.1016/j.bmcl.2018.01.039 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine