Compound Detail
CHEMBL4749547
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Basic Information
| ChEMBL ID | CHEMBL4749547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPVAOTNNZQMZSM-GFCCVEGCSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
4.20
ALogP
6
HBA
3
HBD
97.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6667 | hr | Homo sapiens |
| T1/2 | 0.6333 | 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 | = | 53.0 | nM | 7.28 | Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins ... | 33488960 |
| Mitogen-activated protein kinase 9 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in pre... | 33488960 |
| Mitogen-activated protein kinase 8 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in pre... | 33488960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33488960 | 10.1021/acsmedchemlett.0c00533 | ADMET | 2 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 10 | 2 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Unchecked | 2 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | SH-SY5Y | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Cytochrome P450 3A4 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Cytochrome P450 2D6 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Cytochrome P450 2C9 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Cytochrome P450 1A2 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 14 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 9 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine