Compound Detail
CHEMBL4779166
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Basic Information
| ChEMBL ID | CHEMBL4779166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCSLNMZYDZLMOP-ATVHPVEESA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.33
ALogP
3
HBA
3
HBD
77.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.31
EC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116 | IC50 | 7.31 | 7.31 | 49.4 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| K562 CHEMBL385 | EC50 | 5.54 | 5.345 | 2850.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 | IC50 | = | 49.4 | nM | 7.31 | Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as ... | 32334266 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 189.0 | nM | 6.72 | Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full... | 32334266 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as ... | 32334266 |
| K562 | EC50 | = | 2850.0 | nM | 5.54 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 32334266 |
| K562 | EC50 | = | 7150.0 | nM | 5.15 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 32334266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334266 | 10.1016/j.ejmech.2020.112316 | K562 | 4 |
| 32334266 | 10.1016/j.ejmech.2020.112316 | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | 1 |
| 32334266 | 10.1016/j.ejmech.2020.112316 | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 1 |
| 32334266 | 10.1016/j.ejmech.2020.112316 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine