Compound Detail
CHEMBL3288029
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Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL3288029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIEGUOUGXUGXQL-IDXOVHGGSA-N |
6
Targets
6
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
756.0
MW (Da)
5.93
ALogP
10
HBA
3
HBD
121.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL3382 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.6 | 10.6 | 0.0 | 1 |
| Whole blood CHEMBL2367389 | IC50 | 9.5 | 9.5 | 0.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 150.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 34.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 16.0 | % | Canis lupus familiaris |
| Fu | 0.045 | - | Homo sapiens |
| Fu | 0.23 | - | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 8.0 | hr | Rattus norvegicus |
| T1/2 | 15.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 0.01995 | nM | 10.7 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 24785301 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 0.01995 | nM | 10.7 | Inhibition of human PDE4D using [3H]cAMP by packard topcount scintillation count... | 24785301 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.01995 | nM | 10.7 | Inhibition of rat PDE4B | 24785301 |
| 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 |
| Whole blood | IC50 | = | 0.3162 | nM | 9.5 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 24785301 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 19952.62 | nM | 4.7 | Inhibition of human ERG | 24785301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24785301 | 10.1021/jm5001216 | Rattus norvegicus | 17 |
| 24785301 | 10.1021/jm5001216 | Unchecked | 6 |
| 24785301 | 10.1021/jm5001216 | Canis familiaris | 5 |
| 24785301 | 10.1021/jm5001216 | 3',5'-cyclic-AMP phosphodiesterase 4B | 3 |
| 24785301 | 10.1021/jm5001216 | No relevant target | 2 |
| 24785301 | 10.1021/jm5001216 | Whole blood | 2 |
| 24785301 | 10.1021/jm5001216 | Plasma | 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 |
Data from ChEMBL 36 via Core Engine