Compound Detail
CHEMBL3330653
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Basic Information
| ChEMBL ID | CHEMBL3330653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGARBPGXQVNMHR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
457.2
MW (Da)
1.87
ALogP
7
HBA
3
HBD
100.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.1
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 54.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 600.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | EC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against human A375 cells assessed as inhibition of ce... | 25193232 |
| NON-PROTEIN TARGET | EC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human HCT116 cells assessed as inhibition of ... | 25193232 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human ERG by patch clamp assay | 25193232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Rattus norvegicus | 4 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | No relevant target | 3 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | MDCK | 3 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Plasma | 3 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Liver microsome | 2 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | A-375 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | NON-PROTEIN TARGET | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Liver | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine