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Compound Detail

CHEMBL3979670

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COc1cc(OC)cc(N(CCN2CC=CCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979670
Phase Preclinical
Structure Type MOL
InChI Key LSKQQNXBSACZRH-UHFFFAOYSA-N
Parent Compound CHEMBL3990095
Active Moiety CHEMBL3990095
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.45
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.35
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 C27H31ClN6O2
MW 507.04
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.67 8.67 2.1 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.65 8.135 2.2 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.54 8.145 2.9 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.94 7.94 11.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.2 6.445 63.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.138 nM 8.67 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.239 nM 8.65 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.884 nM 8.54 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 11.48 nM 7.94 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 17.78 nM 7.75 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 23.99 nM 7.62 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 63.1 nM 7.2 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 2041.74 nM 5.69 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine