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Compound Detail

CHEMBL442471

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c1ccc2[nH]c(-c3ccc(OCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442471
Phase Preclinical
Structure Type MOL
InChI Key SYEIGTNGRUFXOF-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
7.01
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.22
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 C30H26N4O2
MW 474.56
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.36 6.36 440.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.56 5.56 2760.0 1
Leishmania donovani
CHEMBL367
 IC50 5.49 5.4 3250.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.24 5.24 5750.0 1
L6
CHEMBL614793
 IC50 5.11 5.11 7840.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 5.09 5.09 8130.0 1
Giardia intestinalis
CHEMBL612652
 IC50 4.75 4.75 17850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 440.0 nM 6.36 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 22061825
Trypanosoma brucei rhodesiense IC50 = 2760.0 nM 5.56 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... 22061825
Leishmania donovani IC50 = 3250.0 nM 5.49 Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 after 72 hrs... 22061825
Leishmania donovani IC50 = 4900.0 nM 5.31 Antileishmanial activity against Leishmania donovani by Alamar blue assay 18367395
Trypanosoma cruzi IC50 = 5750.0 nM 5.24 Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah... 22061825
L6 IC50 = 7840.0 nM 5.11 Cytotoxicity against rat L6 cells after 72 hrs by resazurin-based spectrophotome... 22061825
Entamoeba histolytica IC50 = 8130.0 nM 5.09 Antiprotozoal activity against Entamoeba histolytica Hk-9 trophozoites after 70 ... 22061825
Giardia intestinalis IC50 = 17850.0 nM 4.75 Antiprotozoal activity against Giardia intestinalis G1 after 70 hrs by resazurin... 22061825

Literature References

PubMed DOI Target Context # Activities
18367395 10.1016/j.bmcl.2008.03.020 Leishmania donovani 2
22061825 10.1016/j.bmc.2011.10.039 ADMET 2
18367395 10.1016/j.bmcl.2008.03.020 Trypanosoma brucei rhodesiense 1
18367395 10.1016/j.bmcl.2008.03.020 Vero 1
18367395 10.1016/j.bmcl.2008.03.020 Pneumocystis carinii 1
22061825 10.1016/j.bmc.2011.10.039 L6 1
22061825 10.1016/j.bmc.2011.10.039 Giardia intestinalis 1
22061825 10.1016/j.bmc.2011.10.039 Entamoeba histolytica 1
22061825 10.1016/j.bmc.2011.10.039 Trypanosoma brucei rhodesiense 1
22061825 10.1016/j.bmc.2011.10.039 Trypanosoma cruzi 1
22061825 10.1016/j.bmc.2011.10.039 Leishmania donovani 1
22061825 10.1016/j.bmc.2011.10.039 Plasmodium falciparum 1
22061825 10.1016/j.bmc.2011.10.039 Unchecked 1

Data from ChEMBL 36 via Core Engine