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Compound Detail

CHEMBL4068733

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COc1cccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068733
Phase Preclinical
Structure Type MOL
InChI Key MKEGPZIMUWZUKO-JXMROGBWSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

670.6
MW (Da)
5.61
ALogP
9
HBA
1
HBD
112.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37Cl2N7O5
MW 670.60
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.77

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.93 8.93 1.2 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.8 8.8 1.6 1
SW780
CHEMBL1075595
 IC50 8.27 8.27 5.4 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.15 8.15 7.2 1
NCI-H520
CHEMBL614099
 IC50 7.71 7.71 19.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.32 7.32 47.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day... 28521156
Fibroblast growth factor receptor 1 IC50 = 1.18 nM 8.93 Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ... 28521156
Fibroblast growth factor receptor 2 IC50 = 1.58 nM 8.8 Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue... 28521156
SW780 IC50 = 5.4 nM 8.27 Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day... 28521156
Fibroblast growth factor receptor 3 IC50 = 7.15 nM 8.15 Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 ... 28521156
NCI-H520 IC50 = 19.3 nM 7.71 Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ... 28521156
Fibroblast growth factor receptor 4 IC50 = 47.8 nM 7.32 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