Compound Detail
CHEMBL3288011
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Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
Basic Information
| ChEMBL ID | CHEMBL3288011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRGFWLQABJUBCF-FLSDQSJTSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
689.8
MW (Da)
6.29
ALogP
8
HBA
3
HBD
112.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.2 | 10.2 | 0.1 | 1 |
| PBMC CHEMBL613107 | IC50 | 9.9 | 9.9 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.012 | - | Homo sapiens |
| T1/2 | 5.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.0631 | nM | 10.2 | Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintil... | 24785301 |
| PBMC | IC50 | = | 0.1259 | nM | 9.9 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 24785301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24785301 | 10.1021/jm5001216 | Rattus norvegicus | 4 |
| 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 |
| 24785301 | 10.1021/jm5001216 | Cytochrome P450 3A4 | 1 |
| 24785301 | 10.1021/jm5001216 | Cytochrome P450 2C9 | 1 |
| 24785301 | 10.1021/jm5001216 | Cytochrome P450 2D6 | 1 |
| 24785301 | 10.1021/jm5001216 | Cytochrome P450 1A2 | 1 |
| 24785301 | 10.1021/jm5001216 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine