Compound Detail
CHEMBL3355168
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Basic Information
| ChEMBL ID | CHEMBL3355168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYICHVOOWWQYDE-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
8
PK Parameters
16
Publications
0
Known Names
Molecular Properties
460.9
MW (Da)
4.80
ALogP
5
HBA
3
HBD
100.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 6.51 | 6.275 | 311.0 | 2 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.37 | 6.37 | 428.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.11 | 5.11 | 7791.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 829.67 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2400.0 | nM | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 0.1833 | hr | Homo sapiens |
| T1/2 | 0.2833 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| Vd | 0.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 13.0 | nM | 7.89 | Inhibition of 6-OHDA-induced cell death in human SH-SY5Y cells | 25393557 |
| SH-SY5Y | IC50 | = | 17.0 | nM | 7.77 | Inhibition of 6-OHDA-induced mitochondrial depolarization in human SH-SY5Y cells | 25393557 |
| Mitogen-activated protein kinase 10 | IC50 | = | 311.0 | nM | 6.51 | Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolve... | 25393557 |
| Mitogen-activated protein kinase 9 | IC50 | = | 428.0 | nM | 6.37 | Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluo... | 25393557 |
| Mitogen-activated protein kinase 10 | IC50 | = | 905.0 | nM | 6.04 | Inhibition of JNK3 in human SH-SY5Y cells assessed as reduction in c-Jun phospho... | 25393557 |
| Mitogen-activated protein kinase 8 | IC50 | = | 7791.0 | nM | 5.11 | Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluo... | 25393557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25393557 | 10.1021/jm501256y | Rattus norvegicus | 6 |
| 25393557 | 10.1021/jm501256y | Mitogen-activated protein kinase 10 | 2 |
| 25393557 | 10.1021/jm501256y | No relevant target | 2 |
| 25393557 | 10.1021/jm501256y | ADMET | 2 |
| 25393557 | 10.1021/jm501256y | Mitogen-activated protein kinase 8 | 1 |
| 25393557 | 10.1021/jm501256y | Unchecked | 1 |
| 25393557 | 10.1021/jm501256y | Mitogen-activated protein kinase 9 | 1 |
| 25393557 | 10.1021/jm501256y | Mitogen-activated protein kinase 14 | 1 |
| 25393557 | 10.1021/jm501256y | Liver microsome | 1 |
| 25393557 | 10.1021/jm501256y | Liver | 1 |
| 25393557 | 10.1021/jm501256y | Cytochrome P450 1A2 | 1 |
| 25393557 | 10.1021/jm501256y | Cytochrome P450 2C9 | 1 |
| 25393557 | 10.1021/jm501256y | Cytochrome P450 2D6 | 1 |
| 25393557 | 10.1021/jm501256y | Cytochrome P450 3A4 | 1 |
| 25393557 | 10.1021/jm501256y | NON-PROTEIN TARGET | 1 |
| 25393557 | 10.1021/jm501256y | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine