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Compound Detail

CHEMBL4446287

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CN(Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1)Cc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446287
Phase Preclinical
Structure Type MOL
InChI Key JFZKYPJKWAMWMK-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

670.8
MW (Da)
6.17
ALogP
9
HBA
3
HBD
133.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H42N10O2
MW 670.82
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.39

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 8.0 8.0 10.0 1
Acetylcholinesterase
CHEMBL220
 IC50 7.23 7.23 58.6 1
Cholinesterase
CHEMBL1914
 IC50 6.69 6.69 206.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.51 6.51 310.0 1
HCT-116
CHEMBL394
 IC50 5.7 5.7 2000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1
Huh-7
CHEMBL614039
 IC50 5.7 5.7 2000.0 1
HaCaT
CHEMBL614392
 IC50 5.7 5.7 2000.0 1
PC-3
CHEMBL390
 IC50 5.52 5.52 3000.0 1
NCI-H727
CHEMBL1075545
 IC50 5.4 5.4 4000.0 1
Caco-2
CHEMBL614058
 IC50 5.05 5.05 9000.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 10.0 nM 8.0 Inhibition of native porcine brain GSK-3alpha/beta using GS-1 as substrate incub... 30798053
Acetylcholinesterase IC50 = 58.6 nM 7.23 Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20... 30798053
Cholinesterase IC50 = 206.0 nM 6.69 Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins ... 30798053
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 310.0 nM 6.51 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presen... 30798053
HaCaT IC50 = 2000.0 nM 5.7 Cytotoxicity against human HaCaT cells assessed as growth inhibition incubated f... 30798053
HCT-116 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 30798053
MDA-MB-231 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition incuba... 30798053
Huh-7 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HuH7 cells assessed as growth inhibition incubated fo... 30798053
PC-3 IC50 = 3000.0 nM 5.52 Cytotoxicity against human PC3 cells assessed as growth inhibition incubated for... 30798053
NCI-H727 IC50 = 4000.0 nM 5.4 Cytotoxicity against human NCI-H727 cells assessed as growth inhibition incubate... 30798053
Caco-2 IC50 = 9000.0 nM 5.05 Cytotoxicity against human Caco2 cells assessed as growth inhibition incubated f... 30798053
SH-SY5Y IC50 = 25000.0 nM 4.6 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 ADMET 3
30798053 10.1016/j.ejmech.2018.12.063 SH-SY5Y 2
30798053 10.1016/j.ejmech.2018.12.063 MDCK-MDR1 1
30798053 10.1016/j.ejmech.2018.12.063 HaCaT 1
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

Data from ChEMBL 36 via Core Engine