Compound Detail
CHEMBL289023
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CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL289023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNQWLGYYWOXQJT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
5.12
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.02 | 7.23 | 9.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 55.0 | % | Eutheria |
| T1/2 | 1.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 9.6 | nM | 8.02 | Inhibitory concentration against human PDE4A isoform using a construct represent... | 12031319 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 360.0 | nM | 6.44 | Inhibitory concentration of compound against LPS- induced TNF-alpha production i... | 12031319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12031319 | 10.1016/s0960-894x(02)00190-7 | 3',5'-cyclic-AMP phosphodiesterase 4A | 2 |
| 12031319 | 10.1016/s0960-894x(02)00190-7 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine