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Compound Detail

CHEMBL3973263

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COc1cc(OC)cc(N(CCCN2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973263
Phase Preclinical
Structure Type MOL
InChI Key YXFOOAQCZMCCOW-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.48
ALogP
9
HBA
1
HBD
80.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N7O2
MW 487.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.40

Activity Summary

IC50 10 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.36 8.36 4.4 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.35 7.35 4.5 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.29 6.6467 5.1 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.62 7.62 24.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.48 6.52 33.1 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.14 5.14 7244.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 4.365 nM 8.36 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 4.467 nM 8.35 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 5.129 nM 8.29 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 23.99 nM 7.62 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 33.11 nM 7.48 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 398.11 nM 6.4 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 446.68 nM 6.35 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 2754.23 nM 5.56 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 5623.41 nM 5.25 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7244.36 nM 5.14 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine