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Compound Detail

CHEMBL62084

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Nc1c2c(nc3ccc(Cl)cc13)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62084
Phase Preclinical
Structure Type MOL
InChI Key PUKKYURTEBJMKJ-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

232.7
MW (Da)
3.35
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13ClN2
MW 232.71
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.06

Activity Summary

IC50 14 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrylcholinesterase
CHEMBL5077
 IC50 9.15 9.15 0.7 1
Acetylcholinesterase
CHEMBL4078
 IC50 7.4 7.4 40.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.26 6.1043 549.5 7
Plasmodium falciparum
CHEMBL364
 IC50 5.4 5.4 4020.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.92 4.85 12000.0 2
J774.1
CHEMBL4296442
 IC50 4.37 4.37 43200.0 1
ADMET
CHEMBL612558
 IC50 4.37 4.37 43200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Butyrylcholinesterase IC50 = 0.7 nM 9.15 Inhibition of (BChE) Butyrylcholinesterase of horse serum -
Acetylcholinesterase IC50 = 40.0 nM 7.4 Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified... -
Acetylcholinesterase IC50 = 550.0 nM 6.26 Inhibitory activity against human erythrocyte acetylcholinesterase 10821713
Acetylcholinesterase IC50 = 549.54 nM 6.26 Experimental pIC50 values for the inhibition of acetylcholinesterase 10821713
Acetylcholinesterase IC50 = 549.54 nM 6.26 Inhibitory activity against human erythrocyte acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 550.0 nM 6.26 Inhibition of AChE 20053484
Acetylcholinesterase IC50 = 743.0 nM 6.13 Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by... -
Acetylcholinesterase IC50 = 741.31 nM 6.13 In vitro inhibitory activity against human erythrocyte acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 3680.0 nM 5.43 In vitro inhibition of acetylcholinesterase isolated from human erythrocytes. -
Plasmodium falciparum IC50 = 4020.0 nM 5.4 Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... 27316542
Trypanosoma brucei brucei IC50 = 12000.0 nM 4.92 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... 28698054
Trypanosoma brucei brucei IC50 = 16500.0 nM 4.78 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... 28698054
ADMET IC50 = 43200.0 nM 4.37 Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... 27316542
J774.1 IC50 = 43200.0 nM 4.37 Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay 28698054

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80545-4 Acetylcholinesterase 2
10821713 10.1021/jm990971t Acetylcholinesterase 2
15317459 10.1021/jm049877p Acetylcholinesterase 2
28698054 10.1016/j.bmc.2017.06.051 Trypanosoma brucei brucei 2
- 10.1016/S0960-894X(00)80545-4 Butyrylcholinesterase 1
- 10.1016/S0960-894X(00)80267-X 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 Unchecked 1

Data from ChEMBL 36 via Core Engine