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Compound Detail

CHEMBL3967761

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COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C)CC5)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3967761
Phase Preclinical
Structure Type MOL
InChI Key IMRAJPPXPOXARE-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.91
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.40
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 C27H32N6O3
MW 488.59
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.02

Activity Summary

IC50 12 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.85 6.8733 1.4 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.7 6.9733 2.0 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.19 8.19 6.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.89 7.89 12.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.42 6.05 38.0 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.45 5.45 3548.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.413 nM 8.85 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.995 nM 8.7 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 6.457 nM 8.19 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 12.88 nM 7.89 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 38.02 nM 7.42 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 61.66 nM 7.21 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 190.55 nM 6.72 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 1949.84 nM 5.71 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3548.13 nM 5.45 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 3 IC50 = 8912.51 nM 5.05 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 9549.93 nM 5.02 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 1 IC50 = 9772.37 nM 5.01 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine