Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5287545

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)N1CC[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287545
Phase Preclinical
Structure Type MOL
InChI Key KEIPNCCJPRMIAX-OAHLLOKOSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
1.78
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O3
MW 418.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 10 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.87 8.87 1.4 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.52 8.52 3.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.54 7.54 29.0 1
SNU-16
CHEMBL613529
 IC50 6.95 6.95 113.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.83 5.83 1486.0 1
HepG2
CHEMBL395
 IC50 5.02 5.02 9580.0 1
MDA-MB-435
CHEMBL614697
 IC50 4.79 4.79 16340.0 1
KYSE-150 cell line
CHEMBL613998
 IC50 4.75 4.75 17630.0 1
MDA-MB-231
CHEMBL400
 IC50 4.66 4.66 22060.0 1
HUVEC
CHEMBL613979
 IC50 4.2 4.2 63570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.36 nM 8.87 Inhibition of FGFR1 (unknown origin) by ELISA 38643670
Fibroblast growth factor receptor 4 IC50 = 3.05 nM 8.52 Inhibition of FGFR4 (unknown origin) by ELISA 38643670
Fibroblast growth factor receptor 2 IC50 = 29.0 nM 7.54 Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) inc... 37077386
SNU-16 IC50 = 113.0 nM 6.95 Cytotoxicity against human SNU-16 cells assessed as inhibition of cell growth me... 37077386
Vascular endothelial growth factor receptor 2 IC50 = 1486.0 nM 5.83 Inhibition of N-terminal GST tagged recombinant human VEGFR2 (aa805 to 1356 resi... 37077386
HepG2 IC50 = 9580.0 nM 5.02 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 38643670
MDA-MB-435 IC50 = 16340.0 nM 4.79 Antiproliferative activity against human MDA-MB-435 cells assessed as inhibition... 38643670
KYSE-150 cell line IC50 = 17630.0 nM 4.75 Antiproliferative activity against human KYSE-150 cells assessed as inhibition o... 38643670
MDA-MB-231 IC50 = 22060.0 nM 4.66 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38643670
HUVEC IC50 = 63570.0 nM 4.2 Cytotoxicity against HUVEC cells assessed as inhibition of cell growth incubated... 38643670

Literature References

PubMed DOI Target Context # Activities
37077386 10.1021/acsmedchemlett.3c00006 Fibroblast growth factor receptor 2 1
37077386 10.1021/acsmedchemlett.3c00006 Vascular endothelial growth factor receptor 2 1
37077386 10.1021/acsmedchemlett.3c00006 SNU-16 1
37077386 10.1021/acsmedchemlett.3c00006 SNU1 1
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 1 1
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 4 1
38643670 10.1016/j.ejmech.2024.116415 Unchecked 1
38643670 10.1016/j.ejmech.2024.116415 MDA-MB-435 1
38643670 10.1016/j.ejmech.2024.116415 MDA-MB-231 1
38643670 10.1016/j.ejmech.2024.116415 KYSE-150 cell line 1
38643670 10.1016/j.ejmech.2024.116415 HepG2 1
38643670 10.1016/j.ejmech.2024.116415 HUVEC 1
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 1

Data from ChEMBL 36 via Core Engine