Compound Detail
CHEMBL5400816
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COc1c(OCc2ccccc2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL5400816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTMGUCDHBRCGJP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
8.20
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 1.4 | nM | 8.85 | Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed... | 35985255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35985255 | 10.1016/j.ejmech.2022.114631 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 35985255 | 10.1016/j.ejmech.2022.114631 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine