Compound Detail
CHEMBL3288022
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Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)c(O)c4)c3)CC2)nn1C
Basic Information
| ChEMBL ID | CHEMBL3288022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMDDNHVKLZLDFS-JFAUGGILSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
669.8
MW (Da)
5.08
ALogP
9
HBA
4
HBD
133.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.5 | 10.5 | 0.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 10.5 | 10.5 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.12 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.03162 | nM | 10.5 | Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintil... | 24785301 |
| PBMC | IC50 | = | 0.03162 | nM | 10.5 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 24785301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24785301 | 10.1021/jm5001216 | No relevant target | 2 |
| 24785301 | 10.1021/jm5001216 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 24785301 | 10.1021/jm5001216 | PBMC | 1 |
| 24785301 | 10.1021/jm5001216 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine