Compound Detail
CHEMBL1939222
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Basic Information
| ChEMBL ID | CHEMBL1939222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTSQRRQNKJNSLH-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
22
PK Parameters
20
Publications
0
Known Names
Molecular Properties
259.1
MW (Da)
2.59
ALogP
2
HBA
2
HBD
57.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.17
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Superoxide dismutase [Cu-Zn] CHEMBL2354 | EC50 | 7.17 | 7.17 | 67.0 | 1 |
| PC-12 CHEMBL612556 | EC50 | 7.17 | 7.17 | 67.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 42.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 179.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 92.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 64.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 25.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 64.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 25.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 150.53 | nM | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 0.6 | hr | Mus musculus |
| T1/2 | 1.55 | hr | Homo sapiens |
| T1/2 | 1.85 | hr | Mus musculus |
| T1/2 | 0.6 | hr | Mus musculus |
| T1/2 | 2.883 | hr | Homo sapiens |
| T1/2 | 1.55 | hr | Homo sapiens |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Superoxide dismutase [Cu-Zn] | EC50 | = | 67.0 | nM | 7.17 | Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cell... | 22191331 |
| PC-12 | EC50 | = | 67.0 | nM | 7.17 | Neuroprotective activity in rat PC12 cells expressing SOD1 G93A mutant assessed ... | 23021992 |
| Unchecked | EC50 | = | 400.0 | nM | 6.4 | Inhibition of SOD1 mutant (unknown origin) | 23445362 |
| Cytochrome P450 2C19 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP2C19 | 22191331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22191331 | 10.1021/jm2014277 | Unchecked | 20 |
| 22191331 | 10.1021/jm2014277 | Rattus norvegicus | 11 |
| 22191331 | 10.1021/jm2014277 | Mus musculus | 6 |
| 22191331 | 10.1021/jm2014277 | Plasma | 6 |
| 22191331 | 10.1021/jm2014277 | ADMET | 6 |
| 22191331 | 10.1021/jm2014277 | Superoxide dismutase [Cu-Zn] | 5 |
| 23445362 | 10.1021/jm400079a | Liver microsomes | 4 |
| 23445362 | 10.1021/jm400079a | Liver | 4 |
| 22191331 | 10.1021/jm2014277 | Glutamate NMDA receptor | 3 |
| 22191331 | 10.1021/jm2014277 | Caco-2 | 3 |
| 23445362 | 10.1021/jm400079a | Caco-2 | 3 |
| 22191331 | 10.1021/jm2014277 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 22191331 | 10.1021/jm2014277 | Cytochrome P450 3A4 | 2 |
| 22191331 | 10.1021/jm2014277 | Voltage-gated L-type calcium channel | 2 |
| 22191331 | 10.1021/jm2014277 | No relevant target | 2 |
| 22191331 | 10.1021/jm2014277 | Brain | 1 |
| 22189273 | 10.1016/j.bmc.2011.11.039 | NON-PROTEIN TARGET | 1 |
| 22191331 | 10.1021/jm2014277 | Sodium-dependent dopamine transporter | 1 |
| 22189273 | 10.1016/j.bmc.2011.11.039 | HEK293 | 1 |
| 22189273 | 10.1016/j.bmc.2011.11.039 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine