Compound Detail
CHEMBL3355165
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Basic Information
| ChEMBL ID | CHEMBL3355165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMZFQCOWVFCHQO-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
446.9
MW (Da)
5.13
ALogP
5
HBA
3
HBD
100.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SH-SY5Y CHEMBL614910 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.01 | 6.535 | 98.0 | 2 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.56 | 5.56 | 2740.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 5.55 | 5.55 | 2836.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.53 | 5.53 | 2976.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5333 | hr | Homo sapiens |
| T1/2 | 0.4333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SH-SY5Y | IC50 | = | 40.0 | nM | 7.4 | Inhibition of 6-OHDA-induced mitochondrial depolarization in human SH-SY5Y cells | 25393557 |
| Mitogen-activated protein kinase 10 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolve... | 25393557 |
| Mitogen-activated protein kinase 10 | IC50 | = | 866.0 | nM | 6.06 | Inhibition of JNK3 in human SH-SY5Y cells assessed as reduction in c-Jun phospho... | 25393557 |
| Mitogen-activated protein kinase 8 | IC50 | = | 2740.0 | nM | 5.56 | Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluo... | 25393557 |
| Mitogen-activated protein kinase 9 | IC50 | = | 2836.0 | nM | 5.55 | Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluo... | 25393557 |
| NON-PROTEIN TARGET | IC50 | = | 2976.0 | nM | 5.53 | Inhibition of 6-OHDA-induced cell death in human SH-SY5Y cells | 25393557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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