Compound Detail
CHEMBL3287739
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Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
Basic Information
| ChEMBL ID | CHEMBL3287739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHMPSPSPFJQPAI-MKPDMIMOSA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
16
Publications
0
Known Names
Molecular Properties
642.7
MW (Da)
4.73
ALogP
9
HBA
3
HBD
130.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.8 | 10.8 | 0.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 10.2 | 10.2 | 0.1 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 69.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 150.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.056 | - | Homo sapiens |
| Fu | 0.1 | - | Rattus norvegicus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
| t1/2 | - | - | 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 | = | 0.01585 | nM | 10.8 | Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintil... | 24785301 |
| PBMC | IC50 | = | 0.0631 | nM | 10.2 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 24785301 |
| Cytochrome P450 2C9 | IC50 | = | 251.19 | nM | 6.6 | Inhibition of CYP2C9 (unknown origin) | 24785301 |
| Cytochrome P450 3A4 | IC50 | = | 501.19 | nM | 6.3 | Inhibition of CYP3A4 (unknown origin) | 24785301 |
| Cytochrome P450 2C19 | IC50 | = | 6309.57 | nM | 5.2 | Inhibition of CYP2C19 (unknown origin) | 24785301 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 31622.78 | nM | 4.5 | Inhibition of human ERG | 24785301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24785301 | 10.1021/jm5001216 | Rattus norvegicus | 12 |
| 24785301 | 10.1021/jm5001216 | 3',5'-cyclic-AMP phosphodiesterase 4B | 3 |
| 24785301 | 10.1021/jm5001216 | Plasma | 2 |
| 24785301 | 10.1021/jm5001216 | No relevant target | 2 |
| 24785301 | 10.1021/jm5001216 | Whole blood | 2 |
| 24785301 | 10.1021/jm5001216 | PBMC | 1 |
| 24785301 | 10.1021/jm5001216 | Liver microsome | 1 |
| 24785301 | 10.1021/jm5001216 | Hepatocyte | 1 |
| 24785301 | 10.1021/jm5001216 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 24785301 | 10.1021/jm5001216 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 24785301 | 10.1021/jm5001216 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24785301 | 10.1021/jm5001216 | ADMET | 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 2C19 | 1 |
Data from ChEMBL 36 via Core Engine