Compound Detail
CHEMBL286421
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COc1ccc([C@H](Cc2ccncc2)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1OC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL286421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTUWFPWOMKRTNQ-HSZRJFAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.6
MW (Da)
7.28
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 7.5 | nM | 8.12 | Inhibition of human recombinant phosphodiesterase 4A | 12031318 |
| Homo sapiens | IC50 | = | 140.0 | nM | 6.85 | Inhibition of LPS-stimulated TNF-alpha production in human whole blood | 12031318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12031318 | 10.1016/s0960-894x(02)00202-0 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 12031318 | 10.1016/s0960-894x(02)00202-0 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine