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Compound Detail

CHEMBL3904674

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COc1cc(OC)cc(N(CCCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904674
Phase Preclinical
Structure Type MOL
InChI Key ONFWLPPHDKCNSS-UHFFFAOYSA-N
Parent Compound CHEMBL3990819
Active Moiety CHEMBL3990819
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
5.06
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35ClN6O2
MW 523.08
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.42

Activity Summary

IC50 8 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.26 8.215 0.5 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.94 8.285 1.1 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.86 8.86 1.4 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.54 8.54 2.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.47 6.745 33.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.5495 nM 9.26 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.148 nM 8.94 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.38 nM 8.86 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 2.884 nM 8.54 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 23.44 nM 7.63 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 33.88 nM 7.47 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 67.61 nM 7.17 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 954.99 nM 6.02 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine