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Compound Detail

CHEMBL3943917

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[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CC#Cc2ccncc2)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3943917
Phase Preclinical
Structure Type MOL
InChI Key PWYSFHRYCZIJJM-LIJFRPJRSA-N
Parent Compound CHEMBL3991188
Active Moiety CHEMBL3991188
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.68
ALogP
8
HBA
0
HBD
78.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N6O2
MW 510.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.20

Activity Summary

IC50 13 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.21 7.0833 6.2 3
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.21 7.0767 6.2 3
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.02 8.02 9.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.55 7.55 28.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 6.46 5.61 346.7 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.31 5.2 4897.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 6.166 nM 8.21 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 6.166 nM 8.21 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 9.55 nM 8.02 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 10.96 nM 7.96 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 15.85 nM 7.8 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 4 IC50 = 28.18 nM 7.55 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 346.74 nM 6.46 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4897.79 nM 5.31 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 5888.44 nM 5.23 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 1 IC50 = 6025.6 nM 5.22 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 7244.36 nM 5.14 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8128.31 nM 5.09 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 3 IC50 = 8317.64 nM 5.08 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine