Compound Detail
CHEMBL27107
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COc1ccc([C@]2(C#N)C[C@H]3C[C@@H](C(=O)O)C[C@H]3C2)cc1OC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL27107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLQIHSRSOJJAMH-VMKGNVPRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
4.30
ALogP
4
HBA
1
HBD
79.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of PDE4 from U937 monocytic cells | 14980691 |
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of PDE4 | 18686943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980691 | 10.1016/j.bmcl.2003.12.018 | Rattus norvegicus | 2 |
| 14980691 | 10.1016/j.bmcl.2003.12.018 | Phosphodiesterase 4 | 1 |
| 14980691 | 10.1016/j.bmcl.2003.12.018 | Cavia porcellus | 1 |
| 14980691 | 10.1016/j.bmcl.2003.12.018 | Homo sapiens | 1 |
| 18686943 | 10.1021/jm800582j | Unchecked | 1 |
| 18686943 | 10.1021/jm800582j | Blood | 1 |
Data from ChEMBL 36 via Core Engine