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Compound Detail

CHEMBL3931381

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CNCCn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3931381
Phase Preclinical
Structure Type MOL
InChI Key XOFNBYYGGHNBLH-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.28
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O2
MW 458.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.19

Activity Summary

IC50 12 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.29 6.425 5.1 4
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.8 5.7333 158.5 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.83 5.51 1479.1 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.72 5.72 1905.5 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.12 5.12 7585.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 5.129 nM 8.29 Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect... -
Vascular endothelial growth factor receptor 2 IC50 = 158.49 nM 6.8 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Fibroblast growth factor receptor 3 IC50 = 346.74 nM 6.46 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Fibroblast growth factor receptor 1 IC50 = 1479.11 nM 5.83 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
NON-PROTEIN TARGET IC50 = 1905.46 nM 5.72 Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af... -
Fibroblast growth factor receptor 3 IC50 = 2137.96 nM 5.67 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 5248.07 nM 5.28 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 5623.41 nM 5.25 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 1 IC50 = 6456.54 nM 5.19 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 7079.46 nM 5.15 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7585.78 nM 5.12 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7585.78 nM 5.12 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine