Compound Detail
CHEMBL3330652
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Basic Information
| ChEMBL ID | CHEMBL3330652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GERXWWPNRKXYSR-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
10
PK Parameters
15
Publications
0
Known Names
Molecular Properties
456.2
MW (Da)
2.48
ALogP
6
HBA
3
HBD
87.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
EC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2737.32 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 75.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 23.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 38.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 636.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | EC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human A375 cells assessed as inhibition of ce... | 25193232 |
| NON-PROTEIN TARGET | EC50 | = | 35.0 | nM | 7.46 | Antiproliferative activity against human HCT116 cells assessed as inhibition of ... | 25193232 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human ERG by patch clamp assay | 25193232 |
| Cytochrome P450 2C9 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of CYP2C9 (unknown origin) | 25193232 |
| Cytochrome P450 2C19 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C19 (unknown origin) | 25193232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Rattus norvegicus | 7 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Liver microsome | 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 | Cytochrome P450 3A4 | 2 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | No relevant target | 2 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 1A2 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 2D6 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 2C19 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 2C9 | 1 |
| 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 | ADMET | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine