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Compound Detail

CHEMBL73800

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c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73800
Phase Preclinical
Structure Type MOL
InChI Key IYNUCVAQGDCTFO-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
7.63
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N4
MW 478.68
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.44

Activity Summary

IC50 11 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 9.4 8.89 0.4 3
Acetylcholinesterase
CHEMBL220
 IC50 8.85 8.85 1.4 1
Cholinesterase
CHEMBL1914
 IC50 7.08 7.08 83.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.0 7.0 100.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 6.92 6.92 119.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.58 6.53 260.0 2
ADMET
CHEMBL612558
 IC50 5.53 5.53 2970.0 1
J774.1
CHEMBL4296442
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.4 nM 9.4 Inhibition of rat brain Acetylcholinesterase using acetylthiocholine as substrat... 32539387
Acetylcholinesterase IC50 = 1.4 nM 8.85 Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using ra... 12014965
Acetylcholinesterase IC50 = 1.4 nM 8.85 Inhibition of AChE 20053484
Acetylcholinesterase IC50 = 3.8 nM 8.42 Inhibition of rat brain AChE 16942022
Cholinesterase IC50 = 83.0 nM 7.08 Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using h... 12014965
Plasmodium falciparum IC50 = 100.0 nM 7.0 Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... 27316542
Butyrylcholinesterase IC50 = 119.0 nM 6.92 Inhibition of rat serum BuChE 16942022
Trypanosoma brucei brucei IC50 = 260.0 nM 6.58 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... 28698054
Trypanosoma brucei brucei IC50 = 330.0 nM 6.48 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... 28698054
ADMET IC50 = 2970.0 nM 5.53 Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... 27316542
J774.1 IC50 = 3000.0 nM 5.52 Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay 28698054

Literature References

PubMed DOI Target Context # Activities
28698054 10.1016/j.bmc.2017.06.051 Trypanothione reductase 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28698054 10.1016/j.bmc.2017.06.051 Rhodesain 2
27316542 10.1016/j.bmc.2016.06.003 Plasmodium falciparum 2
28698054 10.1016/j.bmc.2017.06.051 Trypanosoma brucei brucei 2
27316542 10.1016/j.bmc.2016.06.003 Unchecked 1
32539387 10.1021/acs.jmedchem.0c00242 Acetylcholinesterase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
28698054 10.1016/j.bmc.2017.06.051 Leishmania infantum 1
28698054 10.1016/j.bmc.2017.06.051 Unchecked 1
28698054 10.1016/j.bmc.2017.06.051 J774.1 1
12014965 10.1021/jm010308g Acetylcholinesterase 1
27316542 10.1016/j.bmc.2016.06.003 ADMET 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1
17158047 10.1016/j.bmcl.2006.11.022 Acetylcholinesterase 1
16942022 10.1021/jm060164b Acetylcholinesterase 1
16942022 10.1021/jm060164b Butyrylcholinesterase 1
16942022 10.1021/jm060164b Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 1
12014965 10.1021/jm010308g Unchecked 1
12014965 10.1021/jm010308g Cholinesterase 1

Data from ChEMBL 36 via Core Engine