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Compound Detail

CHEMBL3970423

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COc1cc(OC)cc(N(CCC2CCN(C(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3970423
Phase Preclinical
Structure Type MOL
InChI Key IWWFPZKWURVISH-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
5.70
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N6O2
MW 514.67
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.34

Activity Summary

IC50 13 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.9 6.9467 1.3 3
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.68 6.94 2.1 3
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.64 8.64 2.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 8.0 8.0 10.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.57 6.1867 26.9 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.3 5.275 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.259 nM 8.9 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.089 nM 8.68 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.291 nM 8.64 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 10.0 nM 8.0 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 26.92 nM 7.57 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 165.96 nM 6.78 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 199.53 nM 6.7 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 1288.25 nM 5.89 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 4365.16 nM 5.36 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5011.87 nM 5.3 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5623.41 nM 5.25 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 1 IC50 = 5754.4 nM 5.24 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 7943.28 nM 5.1 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine