Compound Detail
CHEMBL485620
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CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL485620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVABMKVKGRIEOY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
2.81
ALogP
6
HBA
2
HBD
111.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Blood CHEMBL613397 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Blood CHEMBL613416 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.3 | 4.3 | 50100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 3700.0 | nM | Saimiri sciureus |
| F | 87.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 33.0 | % | Saimiri sciureus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 4.0 | hr | Saimiri sciureus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 6.2 | nM | 8.21 | Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells | 18835163 |
| Blood | IC50 | = | 7.0 | nM | 8.15 | Inhibition of LPS-induced TNFalpha production in Squirrel monkey whole blood | 18835163 |
| Blood | IC50 | = | 120.0 | nM | 6.92 | Inhibition of LPS-induced TNFalpha production in human whole blood | 18835163 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 50100.0 | nM | 4.3 | Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells | 18835163 |
| Cytochrome P450 2C9 | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of CYP2C9 | 18835163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Squirrel monkey | 3 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Blood | 2 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Rattus norvegicus | 2 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Canis familiaris | 2 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Cytochrome P450 2C9 | 1 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Cavia porcellus | 1 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Ovis aries | 1 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine