Compound Detail
CHEMBL520502
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CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL520502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKEGWFZBNIKAFW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.57
ALogP
6
HBA
2
HBD
97.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613416 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.44 | 4.44 | 36600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 66.0 | nM | 7.18 | Inhibition of LPS-induced TNFalpha production in human whole blood | 18835163 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 36600.0 | nM | 4.44 | Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells | 18835163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Blood | 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 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine