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Compound Detail

CHEMBL4096738

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COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096738
Phase Preclinical
Structure Type MOL
InChI Key QTZWCECBLKRZBR-AATRIKPKSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

634.6
MW (Da)
4.06
ALogP
9
HBA
1
HBD
112.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37Cl2N7O5
MW 634.57
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.51

Activity Summary

IC50 7 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.91 8.91 1.2 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.44 8.44 3.6 1
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.69 7.69 20.5 1
SW780
CHEMBL1075595
 IC50 7.5 7.5 32.0 1
NCI-H520
CHEMBL614099
 IC50 7.16 7.16 70.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.1 7.1 79.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.23 nM 8.91 Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ... 28521156
Fibroblast growth factor receptor 2 IC50 = 3.63 nM 8.44 Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue... 28521156
Unchecked IC50 = 4.0 nM 8.4 Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day... 28521156
Fibroblast growth factor receptor 3 IC50 = 20.5 nM 7.69 Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 ... 28521156
SW780 IC50 = 32.0 nM 7.5 Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day... 28521156
NCI-H520 IC50 = 70.0 nM 7.16 Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ... 28521156
Fibroblast growth factor receptor 4 IC50 = 79.2 nM 7.1 Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338... 28521156

Literature References

PubMed DOI Target Context # Activities
28521156 10.1016/j.ejmech.2017.04.049 Unchecked 1
28521156 10.1016/j.ejmech.2017.04.049 SW780 1
28521156 10.1016/j.ejmech.2017.04.049 NCI-H520 1
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 4 1
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 3 1
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 2 1
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine