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Compound Detail

CHEMBL3966305

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COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966305
Phase Preclinical
Structure Type MOL
InChI Key YZPMZRINXXEBGH-UHFFFAOYSA-N
Parent Compound CHEMBL3990181
Active Moiety CHEMBL3990181
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.03
ALogP
9
HBA
1
HBD
100.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33ClN6O3
MW 525.05
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 8.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.93 7.815 1.2 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.88 7.8 1.3 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.68 8.68 2.1 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.19 8.19 6.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.56 6.73 27.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.175 nM 8.93 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.318 nM 8.88 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.089 nM 8.68 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 6.457 nM 8.19 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 27.54 nM 7.56 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 190.55 nM 6.72 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 = 1258.93 nM 5.9 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine