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Compound Detail

CHEMBL3890607

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COc1cc(OC)cc(N(CCN2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3890607
Phase Preclinical
Structure Type MOL
InChI Key UCZYIPRLKWCDDW-UHFFFAOYSA-N
Parent Compound CHEMBL3990339
Active Moiety CHEMBL3990339
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
3.09
ALogP
9
HBA
1
HBD
80.6
PSA (Ų)
0.42
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 C26H32ClN7O2
MW 510.04
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 9 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.48 8.48 3.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.43 7.58 3.7 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.33 6.68 4.7 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.92 7.175 12.0 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.66 7.66 21.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 3.311 nM 8.48 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 3.715 nM 8.43 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 4.677 nM 8.33 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 12.02 nM 7.92 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 4 IC50 = 21.88 nM 7.66 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 186.21 nM 6.73 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 199.53 nM 6.7 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 371.54 nM 6.43 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 9772.37 nM 5.01 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine