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Compound Detail

CHEMBL3946674

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

Basic Information

ChEMBL ID CHEMBL3946674
Phase Preclinical
Structure Type MOL
InChI Key RRWKKBDEESUHAF-UHFFFAOYSA-N
Parent Compound CHEMBL3991331
Active Moiety CHEMBL3991331
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.52
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClFN6O2
MW 515.03
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.38

Activity Summary

IC50 10 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.55 8.55 2.8 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.37 7.695 4.3 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.2 6.9933 6.3 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.43 7.43 37.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.2 6.64 63.1 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.25 5.25 5623.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.818 nM 8.55 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 4.266 nM 8.37 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 6.31 nM 8.2 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 26.3 nM 7.58 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 4 IC50 = 37.15 nM 7.43 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 63.1 nM 7.2 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 95.5 nM 7.02 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 831.76 nM 6.08 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
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 3 IC50 = 6309.57 nM 5.2 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine