Compound Detail
CHEMBL3288010
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL3288010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWFKTDGQARWPEC-MAYPULDCSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
675.8
MW (Da)
5.98
ALogP
8
HBA
3
HBD
112.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.6 | 10.6 | 0.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.045 | - | Homo sapiens |
| T1/2 | 5.8 | 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 | = | 0.02512 | nM | 10.6 | Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintil... | 24785301 |
| PBMC | IC50 | = | 0.07943 | nM | 10.1 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 24785301 |
| Cytochrome P450 3A4 | IC50 | = | 398.11 | nM | 6.4 | Inhibition of CYP3A4 (unknown origin) | 24785301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24785301 | 10.1021/jm5001216 | Rattus norvegicus | 5 |
| 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 |
Data from ChEMBL 36 via Core Engine