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Compound Detail

CHEMBL4092354

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CNc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092354
Phase Preclinical
Structure Type MOL
InChI Key NMFMLTFZEUDACF-VOTSOKGWSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

578.5
MW (Da)
3.90
ALogP
8
HBA
1
HBD
103.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33Cl2N7O4
MW 578.50
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.56

Activity Summary

IC50 7 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.14 9.14 0.7 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.79 8.79 1.6 1
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
SW780
CHEMBL1075595
 IC50 8.28 8.28 5.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.12 8.12 7.6 1
NCI-H520
CHEMBL614099
 IC50 7.25 7.25 56.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.34 6.34 452.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.73 nM 9.14 Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ... 28521156
Fibroblast growth factor receptor 2 IC50 = 1.62 nM 8.79 Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue... 28521156
Unchecked IC50 = 2.0 nM 8.7 Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day... 28521156
SW780 IC50 = 5.2 nM 8.28 Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day... 28521156
Fibroblast growth factor receptor 3 IC50 = 7.59 nM 8.12 Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 ... 28521156
NCI-H520 IC50 = 56.2 nM 7.25 Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ... 28521156
Fibroblast growth factor receptor 4 IC50 = 452.0 nM 6.34 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