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Compound Detail

CHEMBL3926082

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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl

Basic Information

ChEMBL ID CHEMBL3926082
Phase Preclinical
Structure Type MOL
InChI Key LCSFVYQVVUPYFR-UHFFFAOYSA-N
Parent Compound CHEMBL3990639
Active Moiety CHEMBL3990639
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.7
MW (Da)
5.07
ALogP
9
HBA
1
HBD
86.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39ClN6O3
MW 567.13
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.12

Activity Summary

IC50 10 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.82 8.42 1.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.66 8.66 2.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.64 7.27 2.3 3
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 8.36 8.36 4.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.63 6.755 23.4 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.06 5.06 8709.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.514 nM 8.82 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.188 nM 8.66 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.291 nM 8.64 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.365 nM 8.36 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 8.71 nM 8.06 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 9.55 nM 8.02 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 23.44 nM 7.63 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 1318.26 nM 5.88 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 7762.47 nM 5.11 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8709.64 nM 5.06 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine