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Compound Detail

CHEMBL3907195

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COc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3907195
Phase Preclinical
Structure Type MOL
InChI Key MJBNLVZGJYYOOP-NRFANRHFSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.64
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N6O3
MW 488.59
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.15

Activity Summary

IC50 11 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 9.04 8.5725 0.9 4
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.69 8.005 2.0 2
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.61 8.61 2.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 8.08 8.08 8.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.6 6.9167 25.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.912 nM 9.04 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Fibroblast growth factor receptor 3 IC50 = 1.0 nM 9.0 Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect... -
Fibroblast growth factor receptor 1 IC50 = 2.042 nM 8.69 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.344 nM 8.63 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.455 nM 8.61 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 8.318 nM 8.08 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET 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 = 25.12 nM 7.6 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Vascular endothelial growth factor receptor 2 IC50 = 26.3 nM 7.58 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 47.86 nM 7.32 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 2691.53 nM 5.57 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine