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Compound Detail

CHEMBL3893642

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

Basic Information

ChEMBL ID CHEMBL3893642
Phase Preclinical
Structure Type MOL
InChI Key ZXPUNZSPQJIHJB-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.88
ALogP
8
HBA
2
HBD
88.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O2
MW 432.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.66 7.805 2.2 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.6 7.935 2.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.28 8.28 5.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.66 7.66 21.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.41 6.62 38.9 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.85 5.85 1412.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 2.188 nM 8.66 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.512 nM 8.6 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 5.248 nM 8.28 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 21.88 nM 7.66 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 38.9 nM 7.41 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 53.7 nM 7.27 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 112.2 nM 6.95 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1412.54 nM 5.85 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 1479.11 nM 5.83 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine