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Compound Detail

CHEMBL213377

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c1ccc2c(NCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213377
Phase Preclinical
Structure Type MOL
InChI Key BDUKQAPOADCBKB-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
6.06
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4
MW 422.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.55

Activity Summary

IC50 8 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrylcholinesterase
CHEMBL3403
 IC50 6.99 6.99 102.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.4 5.805 400.0 2
Acetylcholinesterase
CHEMBL3199
 IC50 6.15 6.15 711.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.44 5.365 3600.0 2
J774.1
CHEMBL4296442
 IC50 4.34 4.34 45200.0 1
ADMET
CHEMBL612558
 IC50 4.34 4.34 45200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Butyrylcholinesterase IC50 = 102.0 nM 6.99 Inhibition of rat serum BuChE 16942022
Plasmodium falciparum IC50 = 400.0 nM 6.4 Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... 27316542
Acetylcholinesterase IC50 = 711.0 nM 6.15 Inhibition of rat brain AChE 16942022
Trypanosoma brucei brucei IC50 = 3600.0 nM 5.44 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... 28698054
Trypanosoma brucei brucei IC50 = 5100.0 nM 5.29 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... 28698054
Plasmodium falciparum IC50 = 6110.0 nM 5.21 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 as... 27316542
ADMET IC50 = 45200.0 nM 4.34 Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... 27316542
J774.1 IC50 = 45200.0 nM 4.34 Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay 28698054

Literature References

PubMed DOI Target Context # Activities
27316542 10.1016/j.bmc.2016.06.003 Plasmodium falciparum 2
27316542 10.1016/j.bmc.2016.06.003 Unchecked 2
28698054 10.1016/j.bmc.2017.06.051 Trypanosoma brucei brucei 2
16942022 10.1021/jm060164b Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 1
16942022 10.1021/jm060164b Butyrylcholinesterase 1
16942022 10.1021/jm060164b Acetylcholinesterase 1
27316542 10.1016/j.bmc.2016.06.003 ADMET 1
28698054 10.1016/j.bmc.2017.06.051 J774.1 1
28698054 10.1016/j.bmc.2017.06.051 Unchecked 1
28698054 10.1016/j.bmc.2017.06.051 Trypanothione reductase 1
28698054 10.1016/j.bmc.2017.06.051 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine