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Compound Detail

CHEMBL3985222

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COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3985222
Phase Preclinical
Structure Type MOL
InChI Key NRHOUXIOIPPPMR-UHFFFAOYSA-N
Parent Compound CHEMBL3990747
Active Moiety CHEMBL3990747
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.28
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.39
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 C26H31ClN6O2
MW 495.03
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.47

Activity Summary

IC50 8 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.97 8.22 1.1 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.75 8.75 1.8 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.45 8.015 3.5 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.09 8.09 8.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.78 6.95 16.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.072 nM 8.97 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.778 nM 8.75 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 3.548 nM 8.45 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 8.128 nM 8.09 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 16.6 nM 7.78 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
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 1 IC50 = 33.88 nM 7.47 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 758.58 nM 6.12 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine