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Compound Detail

CHEMBL270827

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CC(C)Cn1c2ccccc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3

Basic Information

ChEMBL ID CHEMBL270827
Phase Preclinical
Structure Type MOL
InChI Key ILXVDMYISRLVIY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.19
ALogP
4
HBA
1
HBD
51.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O
MW 384.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.77 7.77 17.0 1
Angiopoietin-1 receptor
CHEMBL4128
IC50 6.43 6.43 372.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 17.0 nM 7.77 Inhibition of VEGFR2 18343109
Angiopoietin-1 receptor IC50 = 372.0 nM 6.43 Inhibition of TIE2 18343109

Literature References

PubMed DOI Target Context # Activities
18343109 10.1016/j.bmcl.2008.02.069 Angiopoietin-1 receptor 1
18343109 10.1016/j.bmcl.2008.02.069 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine