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Compound Detail

CHEMBL428119

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c1cc(OCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428119
Phase Preclinical
Structure Type MOL
InChI Key QZPOASXCOYQSRX-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
7.40
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28N4O2
MW 488.59
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -0.57

Activity Summary

IC50 11 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
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.07 5.975 850.0 2
Leishmania donovani
CHEMBL367
 IC50 5.92 5.455 1190.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.77 5.77 1700.0 1
L6
CHEMBL614793
 IC50 5.45 5.45 3560.0 1
Pneumocystis carinii
CHEMBL613064
 IC50 5.28 5.28 5200.0 1
Vero
CHEMBL391
 IC50 4.91 4.91 12300.0 1
Giardia intestinalis
CHEMBL612652
 IC50 4.73 4.73 18460.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.55 4.55 27840.0 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 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 22061825
Trypanosoma brucei rhodesiense IC50 = 850.0 nM 6.07 Antileishmanial activity against Trypanosoma brucei rhodesiense STIB 900 after 3... 18367395
Leishmania donovani IC50 = 1190.0 nM 5.92 Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 after 72 hrs... 22061825
Trypanosoma brucei rhodesiense IC50 = 1330.0 nM 5.88 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... 22061825
Trypanosoma cruzi IC50 = 1700.0 nM 5.77 Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah... 22061825
L6 IC50 = 3560.0 nM 5.45 Cytotoxicity against rat L6 cells after 72 hrs by resazurin-based spectrophotome... 22061825
Pneumocystis carinii IC50 = 5200.0 nM 5.28 Antileishmanial activity against Pneumocystis carinii 18367395
Leishmania donovani IC50 = 10300.0 nM 4.99 Antileishmanial activity against Leishmania donovani by Alamar blue assay 18367395
Vero IC50 = 12300.0 nM 4.91 Cytotoxicity against african green monkey Vero cells by neutral red assay 18367395
Giardia intestinalis IC50 = 18460.0 nM 4.73 Antiprotozoal activity against Giardia intestinalis G1 after 70 hrs by resazurin... 22061825
Entamoeba histolytica IC50 = 27840.0 nM 4.55 Antiprotozoal activity against Entamoeba histolytica Hk-9 trophozoites after 70 ... 22061825

Literature References

PubMed DOI Target Context # Activities
18367395 10.1016/j.bmcl.2008.03.020 Leishmania donovani 2
18367395 10.1016/j.bmcl.2008.03.020 Vero 1
18367395 10.1016/j.bmcl.2008.03.020 Trypanosoma brucei rhodesiense 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 ADMET 1

Data from ChEMBL 36 via Core Engine