Compound Detail
CHEMBL4227971
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C[C@@H](c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL4227971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSLHBZFYMFYOLS-ZFWWWQNUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.0
MW (Da)
5.34
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 5.46 | 5.46 | 3465.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 17.0 | nM | 7.77 | Antagonist activity at DP1 receptor (unknown origin) | 29534798 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 3465.0 | nM | 5.46 | Inhibition of PDE2 (unknown origin) | 29534798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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