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Compound Detail

CHEMBL1098695

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CN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098695
Phase Preclinical
Structure Type MOL
InChI Key KKDOWRPMGFXDPU-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

354.9
MW (Da)
5.06
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.72
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN2O
MW 354.88
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.32

Activity Summary

EC50 5 meas. best 6.96
IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.0 7.0 100.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 6.96 6.96 110.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 5.52 5.52 3000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.52 5.52 3000.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.12 5.12 7500.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.1 8000.0 1
Trypanothione reductase
CHEMBL5131
 IC50 4.48 4.48 33000.0 1
Trypanothione reductase
CHEMBL5131
 EC50 4.46 4.46 35000.0 1
L6
CHEMBL614793
 EC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 31.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 100.0 nM 7.0 Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes 19364854
Trypanosoma cruzi EC50 = 110.0 nM 6.96 Antiparasitic activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes 20185305
Trypanosoma brucei rhodesiense EC50 = 3000.0 nM 5.52 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 20185305
Trypanosoma brucei rhodesiense IC50 = 3000.0 nM 5.52 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodst... 19364854
Plasmodium falciparum EC50 = 7500.0 nM 5.12 Antiparasitic activity against Plasmodium falciparum 3D7 at erythrocytic stage 20185305
Plasmodium falciparum IC50 = 8000.0 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 3D7 erythrocytic stage 19364854
Trypanothione reductase IC50 = 33000.0 nM 4.48 Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibi... 19364854
Trypanothione reductase EC50 = 35000.0 nM 4.46 Inhibition of Trypanosoma cruzi X10/1 recombinant trypanothione reductase assess... 20185305
L6 EC50 = 36000.0 nM 4.44 Cytotoxicity against rat L6 cells 20185305

Literature References

PubMed DOI Target Context # Activities
19364854 10.1128/aac.01568-08 No relevant target 4
20185305 10.1016/j.bmcl.2010.02.022 Trypanothione reductase 1
20185305 10.1016/j.bmcl.2010.02.022 Plasmodium falciparum 1
20185305 10.1016/j.bmcl.2010.02.022 Leishmania donovani 1
20185305 10.1016/j.bmcl.2010.02.022 Trypanosoma cruzi 1
20185305 10.1016/j.bmcl.2010.02.022 Trypanosoma brucei rhodesiense 1
20185305 10.1016/j.bmcl.2010.02.022 L6 1
19364854 10.1128/aac.01568-08 Trypanothione reductase 1
19364854 10.1128/aac.01568-08 Plasmodium falciparum 1
19364854 10.1128/aac.01568-08 Leishmania donovani 1
19364854 10.1128/aac.01568-08 Trypanosoma cruzi 1
19364854 10.1128/aac.01568-08 Trypanosoma brucei rhodesiense 1
19364854 10.1128/aac.01568-08 L6 1
19364854 10.1128/aac.01568-08 Liver microsomes 1

Data from ChEMBL 36 via Core Engine