Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL92547

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4c5ccc(Cl)cc5nc5ccc(OC)cc45)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92547
Phase Preclinical
Structure Type MOL
InChI Key GUTKNTSGEOMFPZ-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

683.7
MW (Da)
8.34
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H40Cl2N6O2
MW 683.68
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 8.1
EC50 7 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 8.74 8.74 1.8 1
Plasmodium falciparum
CHEMBL364
 IC50 8.1 7.885 8.0 8
Plasmodium falciparum
CHEMBL364
 EC50 7.77 7.3033 17.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.5 6.5 320.0 1
HL-60
CHEMBL383
 EC50 5.83 5.83 1480.0 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 = 1.8 nM 8.74 Antimicrobial activity against Trypanosoma brucei brucei clone 427-221a after 48... 17371810
Plasmodium falciparum IC50 = 8.0 nM 8.1 Parasite growth inhibition against Plasmodium falciparum F32A 10893302
Plasmodium falciparum IC50 = 11.0 nM 7.96 Parasite growth inhibition against Plasmodium falciparum GP1 10893302
Plasmodium falciparum IC50 = 12.0 nM 7.92 Parasite growth inhibition against Plasmodium falciparum W2 10893302
Plasmodium falciparum IC50 = 13.0 nM 7.89 Growth inhibition of chloroquine-resistant Plasmodium falciparum 3D7 10893302
Plasmodium falciparum IC50 = 13.0 nM 7.89 Parasite growth inhibition against Plasmodium falciparum FCM29 10893302
Plasmodium falciparum IC50 = 16.0 nM 7.8 Parasite growth inhibition against Plasmodium falciparum K1 10893302
Plasmodium falciparum EC50 = 17.0 nM 7.77 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1R ... 17371810
Plasmodium falciparum IC50 = 17.0 nM 7.77 In vitro sensitivity for Plasmodium falciparum FcB1R 10893302
Plasmodium falciparum IC50 = 18.0 nM 7.75 Parasite growth inhibition against Plasmodium falciparum FCR3 10893302
Plasmodium falciparum EC50 = 64.0 nM 7.19 Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 a... 17371810
Plasmodium falciparum EC50 = 112.0 nM 6.95 Antimicrobial activity against chloroquine-resistant Plasmodium falciparum W2 af... 17371810
NON-PROTEIN TARGET EC50 = 320.0 nM 6.5 Antiprion activity against scrapie prion protein-infected mouse ScGT1 cells asse... 21047125
HL-60 EC50 = 1480.0 nM 5.83 Cytotoxicity against human HL60 cells 17371810
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 Plasmodium falciparum 8
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 Plasmodium falciparum 3
17371810 10.1128/aac.01418-06 Trypanosoma brucei brucei 3
21047125 10.1021/jm100882t NON-PROTEIN TARGET 3
17371810 10.1128/aac.01418-06 Schistosoma mansoni 3
21047125 10.1021/jm100882t ADMET 2
17371810 10.1128/aac.01418-06 Unchecked 2
17371810 10.1128/aac.01418-06 HL-60 2
17371810 10.1128/aac.01418-06 Trypanosoma cruzi 1
17371810 10.1128/aac.01418-06 Leishmania donovani 1
17371810 10.1128/aac.01418-06 Entamoeba histolytica 1
17371810 10.1128/aac.01418-06 MRC5 1
17371810 10.1128/aac.01418-06 Trichomonas vaginalis 1
17371810 10.1128/aac.01418-06 Leishmania major 1
17371810 10.1128/aac.01418-06 ADMET 1
21047125 10.1021/jm100882t Unchecked 1

Data from ChEMBL 36 via Core Engine