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Compound Detail

CHEMBL264512

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COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264512
Phase Preclinical
Structure Type MOL
InChI Key JXKNOHCXCIJXLN-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

614.6
MW (Da)
8.31
ALogP
7
HBA
3
HBD
80.3
PSA (Ų)
0.09
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 C34H33Cl2N5O2
MW 614.58
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -0.45

Activity Summary

EC50 6 meas. best 8.96
IC50 4 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 8.96 8.96 1.1 1
Plasmodium falciparum
CHEMBL364
 EC50 7.26 6.97 55.0 3
Plasmodium falciparum
CHEMBL364
 IC50 7.26 7.26 55.0 1
HL-60
CHEMBL383
 EC50 6.61 6.61 244.0 1
ADMET
CHEMBL612558
 IC50 6.48 6.295 330.0 2
COLO 205
CHEMBL614561
 IC50 6.39 6.39 410.0 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 = 1.1 nM 8.96 Antimicrobial activity against Trypanosoma brucei brucei clone 427-221a after 48... 17371810
Plasmodium falciparum EC50 = 55.0 nM 7.26 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1R ... 17371810
Plasmodium falciparum IC50 = 55.0 nM 7.26 In vitro sensitivity for Plasmodium falciparum FcB1R 10893302
Plasmodium falciparum EC50 = 127.0 nM 6.9 Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 a... 17371810
Plasmodium falciparum EC50 = 180.0 nM 6.75 Antimicrobial activity against chloroquine-resistant Plasmodium falciparum W2 af... 17371810
HL-60 EC50 = 244.0 nM 6.61 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
COLO 205 IC50 = 410.0 nM 6.39 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 17107806
ADMET IC50 = 770.0 nM 6.11 Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay 17107806
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 Plasmodium falciparum 3
- 10.1007/s00044-009-9213-9 No relevant target 3
17371810 10.1128/aac.01418-06 Schistosoma mansoni 3
17371810 10.1128/aac.01418-06 Trypanosoma brucei brucei 3
17371810 10.1128/aac.01418-06 HL-60 2
17371810 10.1128/aac.01418-06 Unchecked 2
- 10.1007/s00044-009-9213-9 COLO 205 2
17107806 10.1016/j.bmc.2006.10.054 ADMET 2
17107806 10.1016/j.bmc.2006.10.054 COLO 205 2
17371810 10.1128/aac.01418-06 ADMET 2
17107806 10.1016/j.bmc.2006.10.054 Nucleic Acid 1
17107806 10.1016/j.bmc.2006.10.054 Mus musculus 1
10893302 10.1021/jm990946n Plasmodium falciparum 1
17107806 10.1016/j.bmc.2006.10.054 MOLT-4 1
17371810 10.1128/aac.01418-06 MRC5 1
17371810 10.1128/aac.01418-06 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine