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Compound Detail

CHEMBL3936673

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CCc1ccnc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)n1

Basic Information

ChEMBL ID CHEMBL3936673
Phase Preclinical
Structure Type MOL
InChI Key HQQABXMYFDMKIT-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.59
ALogP
9
HBA
0
HBD
91.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N7O2
MW 505.58
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.22

Activity Summary

IC50 12 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 7.72 7.6 19.1 2
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 7.56 6.6667 27.5 3
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 7.36 7.36 43.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.17 7.17 67.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 6.26 5.48 549.5 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.12 5.06 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 = 19.05 nM 7.72 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 27.54 nM 7.56 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 33.11 nM 7.48 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 43.65 nM 7.36 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 48.98 nM 7.31 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 4 IC50 = 67.61 nM 7.17 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 549.54 nM 6.26 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 7413.1 nM 5.13 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
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... -
Vascular endothelial growth factor receptor 2 IC50 = 7762.47 nM 5.11 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Vascular endothelial growth factor receptor 2 IC50 = 8511.38 nM 5.07 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10000.0 nM 5.0 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine