Compound Detail
CHEMBL4463517
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Basic Information
| ChEMBL ID | CHEMBL4463517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMLDHJRGTZHNHV-BPGUCPLFSA-N |
2
Targets
2
Activities
2
Assay Types
30
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
1.75
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.42
Ki 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Hippocampus CHEMBL613631 | IC50 | 6.42 | 6.42 | 385.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15450.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1930.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1820.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 510.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 14460.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1910.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1510.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 220.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 28.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 23.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.167 | mL.min-1.kg-1 | Mus musculus |
| CL | 17.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.17 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 33.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 23.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 5305.53 | nM | Mus musculus |
| Cmax | 1222.58 | nM | Rattus norvegicus |
| Cmax | 2260.62 | nM | Canis lupus familiaris |
| Cmax | 226.06 | nM | Macaca fascicularis |
| F | 93.5 | % | Mus musculus |
| F | 99.6 | % | Rattus norvegicus |
| F | 83.1 | % | Canis lupus familiaris |
| F | 14.3 | % | Macaca fascicularis |
| Fu | 0.3 | - | Homo sapiens |
| T1/2 | 6.0 | hr | Mus musculus |
| T1/2 | 6.6 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Canis lupus familiaris |
| T1/2 | 2.3 | hr | Macaca fascicularis |
| T1/2 | 5.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 130.0 | nM | 6.89 | Inhibition of Cal1 (unknown origin) | 31133534 |
| Hippocampus | IC50 | = | 385.0 | nM | 6.42 | Inhibition of NMDA-induced spectrin degradation in rat hippocampal slices | 31133534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31133534 | 10.1016/j.bmcl.2019.05.034 | ADMET | 48 |
| 31133534 | 10.1016/j.bmcl.2019.05.034 | Unchecked | 4 |
| 31133534 | 10.1016/j.bmcl.2019.05.034 | Hippocampus | 2 |
| 31133534 | 10.1016/j.bmcl.2019.05.034 | Calpain-1 catalytic subunit | 1 |
| 31133534 | 10.1016/j.bmcl.2019.05.034 | ATP-dependent translocase ABCB1 | 1 |
| 31133534 | 10.1016/j.bmcl.2019.05.034 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine