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

CHEMBL4559936

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
O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4559936
Phase Preclinical
Structure Type MOL
InChI Key BNBWNJAILLASJW-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
6.20
ALogP
8
HBA
3
HBD
130.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35N9O2
MW 613.73
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.24

Activity Summary

IC50 12 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.94 7.94 11.4 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 7.8 7.8 16.0 1
Cholinesterase
CHEMBL1914
 IC50 6.52 6.52 301.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.1 6.1 800.0 1
NCI-H727
CHEMBL1075545
 IC50 5.7 5.7 2000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.52 5.52 3000.0 1
Huh-7
CHEMBL614039
 IC50 5.52 5.52 3000.0 1
Caco-2
CHEMBL614058
 IC50 5.52 5.52 3000.0 1
PC-3
CHEMBL390
 IC50 5.3 5.3 5000.0 1
HaCaT
CHEMBL614392
 IC50 5.3 5.3 5000.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 11.4 nM 7.94 Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20... 30798053
Glycogen synthase kinase-3 IC50 = 16.0 nM 7.8 Inhibition of native porcine brain GSK-3alpha/beta using GS-1 as substrate incub... 30798053
Cholinesterase IC50 = 301.0 nM 6.52 Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins ... 30798053
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 800.0 nM 6.1 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presen... 30798053
NCI-H727 IC50 = 2000.0 nM 5.7 Cytotoxicity against human NCI-H727 cells assessed as growth inhibition incubate... 30798053
MDA-MB-231 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition incuba... 30798053
HCT-116 IC50 = 3000.0 nM 5.52 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 30798053
Caco-2 IC50 = 3000.0 nM 5.52 Cytotoxicity against human Caco2 cells assessed as growth inhibition incubated f... 30798053
Huh-7 IC50 = 3000.0 nM 5.52 Cytotoxicity against human HuH7 cells assessed as growth inhibition incubated fo... 30798053
HaCaT IC50 = 5000.0 nM 5.3 Cytotoxicity against human HaCaT cells assessed as growth inhibition incubated f... 30798053
PC-3 IC50 = 5000.0 nM 5.3 Cytotoxicity against human PC3 cells assessed as growth inhibition incubated for... 30798053
SH-SY5Y IC50 = 13000.0 nM 4.89 Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... 30798053

Literature References

PubMed DOI Target Context # Activities
30798053 10.1016/j.ejmech.2018.12.063 Tyrosine-protein kinase ABL1 15
30798053 10.1016/j.ejmech.2018.12.063 Epidermal growth factor receptor 12
30798053 10.1016/j.ejmech.2018.12.063 Receptor-type tyrosine-protein kinase FLT3 11
30798053 10.1016/j.ejmech.2018.12.063 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
30798053 10.1016/j.ejmech.2018.12.063 Mast/stem cell growth factor receptor Kit 9
30798053 10.1016/j.ejmech.2018.12.063 Proto-oncogene tyrosine-protein kinase receptor Ret 4
30798053 10.1016/j.ejmech.2018.12.063 Hepatocyte growth factor receptor 3
30798053 10.1016/j.ejmech.2018.12.063 ALK tyrosine kinase receptor 3
30798053 10.1016/j.ejmech.2018.12.063 ADMET 3
30798053 10.1016/j.ejmech.2018.12.063 Fibroblast growth factor receptor 3 2
30798053 10.1016/j.ejmech.2018.12.063 Macrophage colony-stimulating factor 1 receptor 2
30798053 10.1016/j.ejmech.2018.12.063 Leucine-rich repeat serine/threonine-protein kinase 2 2
30798053 10.1016/j.ejmech.2018.12.063 Serine/threonine-protein kinase B-raf 2
30798053 10.1016/j.ejmech.2018.12.063 Tyrosine-protein kinase JAK1 2
30798053 10.1016/j.ejmech.2018.12.063 Ribosomal protein S6 kinase alpha-3 2
30798053 10.1016/j.ejmech.2018.12.063 Ribosomal protein S6 kinase alpha-4 2
30798053 10.1016/j.ejmech.2018.12.063 Ribosomal protein S6 kinase alpha-1 2
30798053 10.1016/j.ejmech.2018.12.063 Ribosomal protein S6 kinase alpha-2 2
30798053 10.1016/j.ejmech.2018.12.063 SH-SY5Y 2
30798053 10.1016/j.ejmech.2018.12.063 Ribosomal protein S6 kinase alpha-5 2

Data from ChEMBL 36 via Core Engine