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Compound Detail

CHEMBL4076610

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CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)ccc34)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076610
Phase Preclinical
Structure Type MOL
InChI Key ANMVTYAYYHHSTF-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
4.77
ALogP
5
HBA
2
HBD
73.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28FN5O2
MW 473.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.45

Activity Summary

IC50 9 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.54 8.4575 2.9 4
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.4 8.4 4.0 1
MCF7
CHEMBL387
 IC50 7.39 7.39 40.5 1
SNU-16
CHEMBL613529
 IC50 7.39 6.81 40.5 2
KG-1
CHEMBL612264
 IC50 6.55 6.55 283.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 2.9 nM 8.54 Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as sub... 27914362
Fibroblast growth factor receptor 1 IC50 = 2.9 nM 8.54 Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as su... 29317150
Fibroblast growth factor receptor 1 IC50 = 2.9 nM 8.54 Inhibition of FGFR1 (unknown origin) 31761386
Fibroblast growth factor receptor 2 IC50 = 4.0 nM 8.4 Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as subs... 28687204
Fibroblast growth factor receptor 1 IC50 = 6.2 nM 8.21 Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as subs... 28687204
SNU-16 IC50 = 40.5 nM 7.39 Antiproliferative activity against human SNU16 cells after 72 hrs by CCK8 assay 27914362
MCF7 IC50 = 40.5 nM 7.39 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK-8 assay 29317150
KG-1 IC50 = 283.9 nM 6.55 Antiproliferative activity against human KG1 cells after 72 hrs by CCK-8 assay 28687204
SNU-16 IC50 = 590.8 nM 6.23 Antiproliferative activity against human SNU16 cells after 72 hrs by CCK-8 assay 28687204

Literature References

PubMed DOI Target Context # Activities
29317150 10.1016/j.bmc.2017.12.041 Fibroblast growth factor receptor 1 2
27914362 10.1016/j.ejmech.2016.11.052 Fibroblast growth factor receptor 1 1
27914362 10.1016/j.ejmech.2016.11.052 SNU-16 1
28687204 10.1016/j.bmcl.2017.06.068 Fibroblast growth factor receptor 1 1
28687204 10.1016/j.bmcl.2017.06.068 Fibroblast growth factor receptor 2 1
28687204 10.1016/j.bmcl.2017.06.068 KG-1 1
28687204 10.1016/j.bmcl.2017.06.068 SNU-16 1
29317150 10.1016/j.bmc.2017.12.041 MCF7 1
31761386 10.1016/j.ejmech.2019.111884 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine