Compound Detail
CHEMBL431806
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COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc2cc1OCCO
Basic Information
| ChEMBL ID | CHEMBL431806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSKVJOHFPHMSJD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
7.50
ALogP
9
HBA
1
HBD
101.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL3382 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 3 | IC50 | = | 7800.0 | nM | 5.11 | Evaluated for its ability to inhibit PDE3. | 9873643 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 8500.0 | nM | 5.07 | Evaluated for its ability to inhibit PDE4D. | 9873643 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 14000.0 | nM | 4.85 | Evaluated for its ability to inhibit PDE4A. | 9873643 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 22000.0 | nM | 4.66 | Evaluated for its ability to inhibit PDE4B. | 9873643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873643 | 10.1016/s0960-894x(98)00508-3 | Phosphodiesterase 3 | 1 |
| 9873643 | 10.1016/s0960-894x(98)00508-3 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 9873643 | 10.1016/s0960-894x(98)00508-3 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 9873643 | 10.1016/s0960-894x(98)00508-3 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine