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Compound Detail

CHEMBL59977

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Nc1c2c(nc3ccc([N+](=O)[O-])cc13)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59977
Phase Preclinical
Structure Type MOL
InChI Key AJQFTXAZPPOZGU-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.60
ALogP
4
HBA
1
HBD
82.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N3O2
MW 243.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.52 5.52 3000.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.49 5.49 3230.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.07 4.945 8600.0 2
J774.1
CHEMBL4296442
 IC50 4.35 4.35 44600.0 1
ADMET
CHEMBL612558
 IC50 4.35 4.35 44600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 3000.0 nM 5.52 Inhibitory activity against human erythrocyte acetylcholinesterase 10821713
Acetylcholinesterase IC50 = 3019.95 nM 5.52 Experimental pIC50 values for the inhibition of acetylcholinesterase 10821713
Acetylcholinesterase IC50 = 3019.95 nM 5.52 Inhibitory activity against human erythrocyte acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 3000.0 nM 5.52 Inhibition of AChE 20053484
Plasmodium falciparum IC50 = 3230.0 nM 5.49 Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... 27316542
Trypanosoma brucei brucei IC50 = 8600.0 nM 5.07 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... 28698054
Trypanosoma brucei brucei IC50 = 15100.0 nM 4.82 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... 28698054
ADMET IC50 = 44600.0 nM 4.35 Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... 27316542
J774.1 IC50 = 44600.0 nM 4.35 Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay 28698054

Literature References

PubMed DOI Target Context # Activities
10821713 10.1021/jm990971t Acetylcholinesterase 2
28698054 10.1016/j.bmc.2017.06.051 Trypanosoma brucei brucei 2
15317459 10.1021/jm049877p 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
- 10.6019/CHEMBL4513135 Candida albicans 1
- 10.6019/CHEMBL4513135 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513135 Escherichia coli 1
- 10.6019/CHEMBL4513135 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513135 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513135 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513135 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine