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Compound Detail

CHEMBL4060079

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COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060079
Phase Preclinical
Structure Type MOL
InChI Key VEGCSHHXEINKOV-AATRIKPKSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

648.6
MW (Da)
4.45
ALogP
9
HBA
1
HBD
112.6
PSA (Ų)
0.39
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 C30H39Cl2N7O5
MW 648.59
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.24 9.24 0.6 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.88 8.88 1.3 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.62 8.62 2.4 1
SW780
CHEMBL1075595
 IC50 8.48 8.48 3.3 1
NCI-H520
CHEMBL614099
 IC50 8.11 8.11 7.8 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.79 7.79 16.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.78 6.78 166.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.57 nM 9.24 Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day... 28521156
Fibroblast growth factor receptor 1 IC50 = 1.32 nM 8.88 Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ... 28521156
Fibroblast growth factor receptor 2 IC50 = 2.39 nM 8.62 Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue... 28521156
SW780 IC50 = 3.34 nM 8.48 Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day... 28521156
NCI-H520 IC50 = 7.82 nM 8.11 Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ... 28521156
Fibroblast growth factor receptor 3 IC50 = 16.3 nM 7.79 Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 ... 28521156
Fibroblast growth factor receptor 4 IC50 = 166.0 nM 6.78 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