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Compound Detail

CHEMBL3895267

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COc1cc(OC)cc(N(CC#CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895267
Phase Preclinical
Structure Type MOL
InChI Key QPSHGAWQRGEHKV-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.18
ALogP
8
HBA
1
HBD
85.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O3
MW 429.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.12

Activity Summary

IC50 10 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.92 7.975 1.2 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.81 7.0667 1.5 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.63 8.63 2.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.86 7.86 13.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.98 6.335 104.7 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.202 nM 8.92 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.549 nM 8.81 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.344 nM 8.63 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 13.8 nM 7.86 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 58.88 nM 7.23 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 93.33 nM 7.03 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 104.71 nM 6.98 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 ... -
Fibroblast growth factor receptor 1 IC50 = 6918.31 nM 5.16 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7943.28 nM 5.1 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine