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

CHEMBL4537026

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(Nc1cccc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)n1)Nc1cccc2c1C1CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537026
Phase Preclinical
Structure Type MOL
InChI Key JRYNVBKKSAGWOO-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
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 9 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.68 7.68 21.1 1
Acetylcholinesterase
CHEMBL220
 IC50 6.88 6.88 133.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.51 5.51 3100.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.38 5.38 4200.0 1
HCT-116
CHEMBL394
 IC50 4.77 4.77 17000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.77 4.77 17000.0 1
Huh-7
CHEMBL614039
 IC50 4.75 4.75 18000.0 1
Caco-2
CHEMBL614058
 IC50 4.62 4.62 24000.0 1
PC-3
CHEMBL390
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 21.1 nM 7.68 Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins ... 30798053
Acetylcholinesterase IC50 = 133.0 nM 6.88 Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20... 30798053
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3100.0 nM 5.51 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presen... 30798053
Glycogen synthase kinase-3 IC50 = 4200.0 nM 5.38 Inhibition of native porcine brain GSK-3alpha/beta using GS-1 as substrate incub... 30798053
HCT-116 IC50 = 17000.0 nM 4.77 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 30798053
MDA-MB-231 IC50 = 17000.0 nM 4.77 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition incuba... 30798053
Huh-7 IC50 = 18000.0 nM 4.75 Cytotoxicity against human HuH7 cells assessed as growth inhibition incubated fo... 30798053
Caco-2 IC50 = 24000.0 nM 4.62 Cytotoxicity against human Caco2 cells assessed as growth inhibition incubated f... 30798053
PC-3 IC50 = 27000.0 nM 4.57 Cytotoxicity against human PC3 cells assessed as growth inhibition incubated for... 30798053

Literature References

PubMed DOI Target Context # Activities
30798053 10.1016/j.ejmech.2018.12.063 NCI-H727 1
30798053 10.1016/j.ejmech.2018.12.063 PC-3 1
30798053 10.1016/j.ejmech.2018.12.063 HCT-116 1
30798053 10.1016/j.ejmech.2018.12.063 MDA-MB-231 1
30798053 10.1016/j.ejmech.2018.12.063 Caco-2 1
30798053 10.1016/j.ejmech.2018.12.063 Huh-7 1
30798053 10.1016/j.ejmech.2018.12.063 Cyclin-dependent kinase 5/CDK5 activator 1 1
30798053 10.1016/j.ejmech.2018.12.063 Glycogen synthase kinase-3 1
30798053 10.1016/j.ejmech.2018.12.063 Cholinesterase 1
30798053 10.1016/j.ejmech.2018.12.063 Acetylcholinesterase 1
30798053 10.1016/j.ejmech.2018.12.063 Cholinesterases; ACHE & BCHE 1
30798053 10.1016/j.ejmech.2018.12.063 HaCaT 1

Data from ChEMBL 36 via Core Engine