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Compound Detail

CHEMBL179732

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c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179732
Phase Preclinical
Structure Type MOL
InChI Key NECDJQNRWSICKG-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

464.7
MW (Da)
7.23
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N4
MW 464.66
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.45

Activity Summary

IC50 10 meas. best 7.55
Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 7.55 7.55 28.0 2
Butyrylcholinesterase
CHEMBL5077
 Ki 7.0 7.0 100.0 1
Acetylcholinesterase
CHEMBL4768
 Ki 6.68 6.68 210.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 6.48 6.48 329.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.26 6.23 550.0 2
J774.1
CHEMBL4296442
 IC50 5.75 5.75 1800.0 1
ADMET
CHEMBL612558
 IC50 5.75 5.75 1800.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.28 5.235 5200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 28.0 nM 7.55 Inhibition of rat brain AChE 16942022
Acetylcholinesterase IC50 = 28.0 nM 7.55 Inhibition of rat AChE 18479118
Butyrylcholinesterase Ki = 100.0 nM 7.0 Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) 15771436
Acetylcholinesterase Ki = 210.0 nM 6.68 Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase 15771436
Butyrylcholinesterase IC50 = 329.0 nM 6.48 Inhibition of rat serum BuChE 16942022
Butyrylcholinesterase IC50 = 329.0 nM 6.48 Inhibition of rat BuChE 18479118
Plasmodium falciparum IC50 = 550.0 nM 6.26 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 as... 27316542
Plasmodium falciparum IC50 = 630.0 nM 6.2 Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... 27316542
ADMET IC50 = 1800.0 nM 5.75 Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... 27316542
J774.1 IC50 = 1800.0 nM 5.75 Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay 28698054
Trypanosoma brucei brucei IC50 = 5200.0 nM 5.28 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... 28698054
Trypanosoma brucei brucei IC50 = 6400.0 nM 5.19 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... 28698054

Literature References

PubMed DOI Target Context # Activities
28698054 10.1016/j.bmc.2017.06.051 Rhodesain 2
16870429 10.1016/j.bmcl.2006.07.025 Mycobacterium tuberculosis 2
28698054 10.1016/j.bmc.2017.06.051 Trypanosoma brucei brucei 2
27316542 10.1016/j.bmc.2016.06.003 Unchecked 2
27316542 10.1016/j.bmc.2016.06.003 Plasmodium falciparum 2
18479118 10.1021/jm701253t Butyrylcholinesterase 1
28698054 10.1016/j.bmc.2017.06.051 Leishmania infantum 1
28698054 10.1016/j.bmc.2017.06.051 Trypanothione reductase 1
28698054 10.1016/j.bmc.2017.06.051 Unchecked 1
28698054 10.1016/j.bmc.2017.06.051 J774.1 1
27316542 10.1016/j.bmc.2016.06.003 ADMET 1
15771436 10.1021/jm049510k Acetylcholinesterase 1
18479118 10.1021/jm701253t Acetylcholinesterase 1
16870429 10.1016/j.bmcl.2006.07.025 No relevant target 1
16942022 10.1021/jm060164b Acetylcholinesterase 1
16942022 10.1021/jm060164b Butyrylcholinesterase 1
16942022 10.1021/jm060164b Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 1
15771436 10.1021/jm049510k Unchecked 1
15771436 10.1021/jm049510k Butyrylcholinesterase 1

Data from ChEMBL 36 via Core Engine