Compound Detail
CHEMBL3114955
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COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)c(F)c1F
Basic Information
| ChEMBL ID | CHEMBL3114955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIECEMMMGFSZHQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
3.66
ALogP
7
HBA
2
HBD
118.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.88 | 6.88 | 131.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 8.2 | nM | 8.09 | Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated ... | 24412069 |
| NON-PROTEIN TARGET | IC50 | = | 131.0 | nM | 6.88 | Antiinflammatory activity in Balb/c mouse splenocytes assessed as inhibition of ... | 24412069 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated ... | 24412069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24412069 | 10.1016/j.bmcl.2013.12.076 | NON-PROTEIN TARGET | 1 |
| 24412069 | 10.1016/j.bmcl.2013.12.076 | Unchecked | 1 |
| 24412069 | 10.1016/j.bmcl.2013.12.076 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 24412069 | 10.1016/j.bmcl.2013.12.076 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine