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Compound Detail

CHEMBL455600

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C[n+]1ccc2c(c1)[nH]c1ccccc12.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455600
Phase Preclinical
Structure Type MOL
InChI Key UUUXZXBTEIHVDB-UHFFFAOYSA-N
Parent Compound CHEMBL69507
Active Moiety CHEMBL69507
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
2.15
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.52
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 C12H11IN2
MW 310.14
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness 0.85

Activity Summary

IC50 6 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.47 6.47 340.0 1
Cholinesterase
CHEMBL5763
 IC50 6.27 5.83 540.0 3
Leishmania donovani
CHEMBL367
 IC50 4.28 4.28 52300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 340.0 nM 6.47 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19781948
Cholinesterase IC50 = 540.75 nM 6.27 Inhibition of equine serum BChE by modified Ellman's method 20361801
Cholinesterase IC50 = 540.0 nM 6.27 Inhibition of equine serum BChE by modified Ellman's method 20361801
Cholinesterase IC50 = 11200.0 nM 4.95 Inhibition of horse serum BChE by Ellman's reaction 16378379
Leishmania donovani IC50 = 52300.0 nM 4.28 Antileishmanial activity against Leishmania donovani axenic amastigotes 19781948

Literature References

PubMed DOI Target Context # Activities
19781948 10.1016/j.bmc.2009.08.057 Unchecked 2
30001916 10.1016/j.bmcl.2018.06.050 Staphylococcus aureus 2
20361801 10.1021/jm1000024 Acetylcholinesterase 2
20361801 10.1021/jm1000024 Glutamate NMDA receptor; GRIN1/GRIN2B 2
20361801 10.1021/jm1000024 Glutamate NMDA receptor; GRIN1/GRIN2A 2
20361801 10.1021/jm1000024 Cholinesterase 2
30001916 10.1016/j.bmcl.2018.06.050 Pichia kudriavzevii 1
16378379 10.1021/np050312l Cholinesterase 1
30001916 10.1016/j.bmcl.2018.06.050 [Candida] intermedia 1
30001916 10.1016/j.bmcl.2018.06.050 Candida albicans 1
30001916 10.1016/j.bmcl.2018.06.050 Escherichia coli 1
20361801 10.1021/jm1000024 Unchecked 1
19781948 10.1016/j.bmc.2009.08.057 Nucleic Acid 1
19781948 10.1016/j.bmc.2009.08.057 Trypanosoma cruzi 1
19781948 10.1016/j.bmc.2009.08.057 L6 1
19781948 10.1016/j.bmc.2009.08.057 Trypanosoma brucei rhodesiense 1
19781948 10.1016/j.bmc.2009.08.057 Leishmania donovani 1
19781948 10.1016/j.bmc.2009.08.057 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine