Compound Detail
CHEMBL4854957
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Basic Information
| ChEMBL ID | CHEMBL4854957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXBSLZLNIUZIQJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.4
MW (Da)
5.11
ALogP
6
HBA
4
HBD
108.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K CHEMBL5260 | IC50 | 7.4 | 7.35 | 40.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 40.0 | nM | 7.4 | Inhibition of TNNI3K (unknown origin) | 34699203 |
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction... | 34699203 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EE... | 34699203 |
| Mitogen-activated protein kinase 14 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of p38alpha (unknown origin) | 34699203 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of B-Raf (unknown origin) | 34699203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Unchecked | 3 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | ADMET | 3 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Serine/threonine-protein kinase TNNI3K | 2 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Vascular endothelial growth factor receptor 2 | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Mitogen-activated protein kinase 14 | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Serine/threonine-protein kinase B-raf | 1 |
Data from ChEMBL 36 via Core Engine