Compound Detail
CHEMBL4228478
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CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC[C@H]1CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL4228478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLIQTLNMKLWHCK-LBPRGKRZSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
5.71
ALogP
5
HBA
1
HBD
76.4
PSA (Ų)
0.45
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of PDE2 (unknown origin) | 29534798 |
| Prostaglandin D2 receptor | IC50 | = | 124.0 | nM | 6.91 | Antagonist activity at DP1 receptor (unknown origin) | 29534798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29534798 | 10.1016/j.bmcl.2018.01.039 | Unchecked | 14 |
| 29534798 | 10.1016/j.bmcl.2018.01.039 | Rattus norvegicus | 12 |
| 29534798 | 10.1016/j.bmcl.2018.01.039 | Rhesus monkey | 9 |
| 29534798 | 10.1016/j.bmcl.2018.01.039 | ADMET | 1 |
| 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