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Compound Detail

CHEMBL331465

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c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331465
Phase Preclinical
Structure Type MOL
InChI Key SKZQZGSPYYHTQG-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.77
ALogP
6
HBA
0
HBD
51.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O2
MW 400.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.05 7.5575 9.0 4
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.5 7.5 32.0 1
AMP-activated protein kinase, AMPK
CHEMBL2096907
 IC50 5.75 5.75 1800.0 1
Activin receptor type-1
CHEMBL5903
 IC50 5.59 5.59 2570.0 1
5'-AMP-activated protein kinase subunit beta-1
CHEMBL3847
 IC50 5.54 5.54 2916.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 9.0 nM 8.05 Inhibition of Vascular endothelial growth factor receptor 2 12443771
Vascular endothelial growth factor receptor 2 IC50 = 9.0 nM 8.05 Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 ce... 27894044
Vascular endothelial growth factor receptor IC50 = 32.0 nM 7.5 Inhibition of VEGF-stimulated mitogenesis in endothelial cells 12443771
Vascular endothelial growth factor receptor 2 IC50 = 32.0 nM 7.5 Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 ce... 27894044
Vascular endothelial growth factor receptor 2 IC50 = 234.5 nM 6.63 Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biolo... -
AMP-activated protein kinase, AMPK IC50 = 1800.0 nM 5.75 Inhibition of human AMPK alpha-2/beta-1/gamma-1 by Hot Spot filtration binding a... 20932747
Activin receptor type-1 IC50 = 2570.0 nM 5.59 Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biolo... -
5'-AMP-activated protein kinase subunit beta-1 IC50 = 2916.0 nM 5.54 Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biolo... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
27894044 10.1016/j.ejmech.2016.11.019 Vascular endothelial growth factor receptor 2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
12443771 10.1016/s0960-894x(02)00827-2 Vascular endothelial growth factor receptor 2 1
12443771 10.1016/s0960-894x(02)00827-2 Vascular endothelial growth factor receptor 1
20932747 10.1016/j.bmcl.2010.09.088 AMP-activated protein kinase, AMPK 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine