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Compound Detail

CHEMBL3915268

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COc1cc(OC)cc(N(CCC2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3915268
Phase Preclinical
Structure Type MOL
InChI Key AYJLMQKFNIMDMS-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.58
ALogP
8
HBA
1
HBD
77.3
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 C27H32N6O2
MW 472.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.08

Activity Summary

IC50 10 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.85 7.645 1.4 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.67 6.82 2.1 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.59 8.59 2.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.0 8.0 10.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.75 6.85 17.8 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.16 5.16 6918.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.413 nM 8.85 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.138 nM 8.67 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.57 nM 8.59 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 = 17.78 nM 7.75 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 288.4 nM 6.54 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 363.08 nM 6.44 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 1122.02 nM 5.95 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 5623.41 nM 5.25 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6918.31 nM 5.16 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine