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Compound Detail

CHEMBL4443989

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O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@H]1CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443989
Phase Preclinical
Structure Type MOL
InChI Key BNBWNJAILLASJW-SSEXGKCCSA-N
10
Targets
10
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 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 8.15 8.15 7.0 1
Acetylcholinesterase
CHEMBL220
 IC50 8.02 8.02 9.5 1
Cholinesterase
CHEMBL1914
 IC50 6.4 6.4 395.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.3 6.3 500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.66 5.66 2200.0 1
PC-3
CHEMBL390
 IC50 5.52 5.52 3000.0 1
Huh-7
CHEMBL614039
 IC50 5.46 5.46 3500.0 1
NCI-H727
CHEMBL1075545
 IC50 5.3 5.3 5000.0 1
Caco-2
CHEMBL614058
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 7.0 nM 8.15 Inhibition of native porcine brain GSK-3alpha/beta using GS-1 as substrate incub... 30798053
Acetylcholinesterase IC50 = 9.5 nM 8.02 Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20... 30798053
Cholinesterase IC50 = 395.0 nM 6.4 Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins ... 30798053
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 500.0 nM 6.3 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presen... 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 = 2200.0 nM 5.66 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 30798053
PC-3 IC50 = 3000.0 nM 5.52 Cytotoxicity against human PC3 cells assessed as growth inhibition incubated for... 30798053
Huh-7 IC50 = 3500.0 nM 5.46 Cytotoxicity against human HuH7 cells assessed as growth inhibition incubated fo... 30798053
NCI-H727 IC50 = 5000.0 nM 5.3 Cytotoxicity against human NCI-H727 cells assessed as growth inhibition incubate... 30798053
Caco-2 IC50 = 8000.0 nM 5.1 Cytotoxicity against human Caco2 cells assessed as growth inhibition incubated f... 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