Compound Detail
CHEMBL4080587
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O=C(c1ccccc1)c1ccsc1C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4080587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VADQNNIJJCJSNN-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
634.5
MW (Da)
7.45
ALogP
7
HBA
0
HBD
88.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.32 | nM | 9.49 | Inhibition of PDE4 in human U937 cell lysates assessed as residual cAMP after 2.... | 29200281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29200281 | 10.1021/acs.jmedchem.7b01044 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine