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Compound Detail

CHEMBL3701255

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C=CC(=O)N1CC(Cn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3701255
Phase Preclinical
Structure Type MOL
InChI Key NLNSWQPNSJQAHU-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
1.47
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O3
MW 418.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.03 8.016 9.3 5
SNU-16
CHEMBL613529
 IC50 7.5 7.5 32.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.75 5.75 1770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 9.3 nM 8.03 Inhibition Assay: When setting conditions for the measurement of the inhibitory ... -
Fibroblast growth factor receptor 2 IC50 = 9.3 nM 8.03 FGFR2 Kinase Activity: When setting conditions for the measurement of the inhibi... -
Fibroblast growth factor receptor 2 IC50 = 9.3 nM 8.03 Measurement of Inhibitory Effect on FGFR2 Kinase Activity: When setting conditio... -
Fibroblast growth factor receptor 2 IC50 = 9.3 nM 8.03 Measurement of Inhibitory Effect on FGFR2 Kinase Activity: When setting conditio... -
Fibroblast growth factor receptor 2 IC50 = 11.0 nM 7.96 Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) inc... 37077386
SNU-16 IC50 = 32.0 nM 7.5 Cytotoxicity against human SNU-16 cells assessed as inhibition of cell growth me... 37077386
Vascular endothelial growth factor receptor 2 IC50 = 1770.0 nM 5.75 Inhibition of N-terminal GST tagged recombinant human VEGFR2 (aa805 to 1356 resi... 37077386

Literature References

PubMed DOI Target Context # Activities
37077386 10.1021/acsmedchemlett.3c00006 Fibroblast growth factor receptor 2 1
37077386 10.1021/acsmedchemlett.3c00006 Vascular endothelial growth factor receptor 2 1
37077386 10.1021/acsmedchemlett.3c00006 SNU-16 1
37077386 10.1021/acsmedchemlett.3c00006 SNU1 1

Data from ChEMBL 36 via Core Engine