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Compound Detail

CHEMBL56640

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COc1ccc2nc3cc(Cl)ccc3c(NCCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56640
Phase Preclinical
Structure Type MOL
InChI Key NBJPDHSQVFIEFM-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

628.6
MW (Da)
8.70
ALogP
7
HBA
3
HBD
80.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35Cl2N5O2
MW 628.60
Aromatic Rings 6
Heavy Atoms 44
NP-Likeness -0.45

Activity Summary

EC50 7 meas. best 9.15
IC50 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 9.15 9.15 0.7 1
ADMET
CHEMBL612558
 IC50 7.3 6.89 50.0 2
Plasmodium falciparum
CHEMBL364
 EC50 7.21 7.0967 61.0 3
Plasmodium falciparum
CHEMBL364
 IC50 7.21 7.21 61.0 1
COLO 205
CHEMBL614561
 IC50 6.89 6.89 130.0 1
HL-60
CHEMBL383
 EC50 6.84 6.84 144.0 1
Leishmania major
CHEMBL612879
 EC50 6.1 6.1 800.0 1
Leishmania donovani
CHEMBL367
 IC50 6.0 6.0 1000.0 1
Entamoeba histolytica
CHEMBL612853
 EC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 0.7 nM 9.15 Antimicrobial activity against Trypanosoma brucei brucei clone 427-221a after 48... 17371810
ADMET IC50 = 50.0 nM 7.3 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806
Plasmodium falciparum EC50 = 62.0 nM 7.21 Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 a... 17371810
Plasmodium falciparum EC50 = 61.0 nM 7.21 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1R ... 17371810
Plasmodium falciparum IC50 = 61.0 nM 7.21 In vitro sensitivity for Plasmodium falciparum FcB1R 10893302
COLO 205 IC50 = 130.0 nM 6.89 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
Plasmodium falciparum EC50 = 135.0 nM 6.87 Antimicrobial activity against chloroquine-resistant Plasmodium falciparum W2 af... 17371810
HL-60 EC50 = 144.0 nM 6.84 Cytotoxicity against human HL60 cells 17371810
ADMET IC50 = 330.0 nM 6.48 Cytotoxicity against human HA22T cells after 72 hrs by MTT assay 17107806
Leishmania major EC50 = 800.0 nM 6.1 Antileishmanial activity against Leishmania major MHOM/IL/81/FE/BNI amastigotes ... 17371810
Leishmania donovani IC50 = 1000.0 nM 6.0 Antiprotozoal activity against Leishmania donovani MHOM/SD/00/1S-2D strain proma... 28886510
Entamoeba histolytica EC50 = 5000.0 nM 5.3 Antimicrobial activity against Entamoeba histolytica HM1 IMSS trophozoites after... 17371810

Literature References

PubMed DOI Target Context # Activities
10893302 10.1021/jm990946n MRC5 4
10893302 10.1021/jm990946n Trypanosoma brucei 4
10893302 10.1021/jm990946n Trypanosoma cruzi 4
10893302 10.1021/jm990946n Leishmania infantum 4
17371810 10.1128/aac.01418-06 Trypanosoma brucei brucei 3
17371810 10.1128/aac.01418-06 Schistosoma mansoni 3
17371810 10.1128/aac.01418-06 Plasmodium falciparum 3
17107806 10.1016/j.bmc.2006.10.054 ADMET 2
17371810 10.1128/aac.01418-06 HL-60 2
17371810 10.1128/aac.01418-06 Unchecked 2
28886510 10.1016/j.ejmech.2017.08.014 Leishmania donovani 2
17107806 10.1016/j.bmc.2006.10.054 MOLT-4 1
17107806 10.1016/j.bmc.2006.10.054 Nucleic Acid 1
10893302 10.1021/jm990946n Plasmodium falciparum 1
17371810 10.1128/aac.01418-06 MRC5 1
17371810 10.1128/aac.01418-06 Trypanosoma cruzi 1
17371810 10.1128/aac.01418-06 Leishmania donovani 1
17371810 10.1128/aac.01418-06 J774 1
17371810 10.1128/aac.01418-06 Entamoeba histolytica 1
17107806 10.1016/j.bmc.2006.10.054 COLO 205 1

Data from ChEMBL 36 via Core Engine