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

CHEMBL73160

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
Clc1ccc2c(NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73160
Phase Preclinical
Structure Type MOL
InChI Key IXRJZUFMXJZPOC-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

547.6
MW (Da)
8.93
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36Cl2N4
MW 547.57
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.56

Activity Summary

IC50 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 9.22 9.22 0.6 1
Acetylcholinesterase
CHEMBL3199
 IC50 9.22 9.22 0.6 1
Plasmodium falciparum
CHEMBL364
 IC50 7.7 7.7 20.0 1
Cholinesterase
CHEMBL1914
 IC50 6.51 6.51 312.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.19 6.17 640.0 2
ADMET
CHEMBL612558
 IC50 5.75 5.75 1800.0 1
J774.1
CHEMBL4296442
 IC50 5.55 5.55 2800.0 1
Rhodesain
CHEMBL4188
 IC50 5.13 5.13 7400.0 1
Unchecked
CHEMBL612545
 IC50 4.76 4.76 17300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.6 nM 9.22 Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using ra... 12014965
Acetylcholinesterase IC50 = 0.6 nM 9.22 Inhibition of AChE 20053484
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... 27316542
Cholinesterase IC50 = 312.0 nM 6.51 Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using h... 12014965
Trypanosoma brucei brucei IC50 = 640.0 nM 6.19 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... 28698054
Trypanosoma brucei brucei IC50 = 710.0 nM 6.15 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... 28698054
ADMET IC50 = 1800.0 nM 5.75 Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... 27316542
J774.1 IC50 = 2800.0 nM 5.55 Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay 28698054
Rhodesain IC50 = 7400.0 nM 5.13 Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... 28698054
Unchecked IC50 = 17300.0 nM 4.76 Reversible inhibition of recombinant Plasmodium falciparum falcipain 2 assessed ... 27316542

Literature References

PubMed DOI Target Context # Activities
27316542 10.1016/j.bmc.2016.06.003 Unchecked 3
28698054 10.1016/j.bmc.2017.06.051 Rhodesain 3
28698054 10.1016/j.bmc.2017.06.051 Trypanosoma brucei brucei 2
28698054 10.1016/j.bmc.2017.06.051 Unchecked 2
12014965 10.1021/jm010308g Acetylcholinesterase 1
12014965 10.1021/jm010308g Cholinesterase 1
12014965 10.1021/jm010308g Unchecked 1
17158047 10.1016/j.bmcl.2006.11.022 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1
27316542 10.1016/j.bmc.2016.06.003 Plasmodium falciparum 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 Trypanothione reductase 1
28698054 10.1016/j.bmc.2017.06.051 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine