Compound Detail
CHEMBL4864514
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Basic Information
| ChEMBL ID | CHEMBL4864514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAPSMYSZFOTZPZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
383.9
MW (Da)
4.89
ALogP
5
HBA
1
HBD
56.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.54 | 6.54 | 286.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.62 | 5.62 | 2420.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.2 | hr | Homo sapiens |
| T1/2 | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substra... | 34676036 |
| Mitogen-activated protein kinase 14 | IC50 | = | 286.0 | nM | 6.54 | Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrat... | 34676036 |
| Mitogen-activated protein kinase 9 | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate mea... | 34676036 |
| Mitogen-activated protein kinase 8 | IC50 | = | 2420.0 | nM | 5.62 | Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate mea... | 34676036 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 15700.0 | nM | 4.8 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by au... | 34676036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Unchecked | 3 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | ADMET | 2 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 10 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 8 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 9 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 14 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Cytochrome P450 1A2 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Cytochrome P450 2C9 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Cytochrome P450 2D6 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Cytochrome P450 3A4 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine