Compound Detail
CHEMBL4796639
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CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN=[N+]=[N-])cc32)c1C
Basic Information
| ChEMBL ID | CHEMBL4796639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYJLLGOOGFYAKL-RGEXLXHISA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
4.05
ALogP
4
HBA
3
HBD
126.0
PSA (Ų)
0.22
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.42
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
| K562 CHEMBL385 | EC50 | 5.42 | 5.35 | 3830.0 | 3 |
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 | = | 101.0 | nM | 7.0 | Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as ... | 32334266 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 | IC50 | = | 139.0 | nM | 6.86 | Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as ... | 32334266 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2260.0 | nM | 5.65 | Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full... | 32334266 |
| K562 | EC50 | = | 3830.0 | nM | 5.42 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 32334266 |
| K562 | EC50 | = | 4810.0 | nM | 5.32 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 32334266 |
| K562 | EC50 | = | 4860.0 | nM | 5.31 | 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