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Compound Detail

CHEMBL4173481

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Nc1cccnc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173481
Phase Preclinical
Structure Type MOL
InChI Key KFGCUTCTJHAGOS-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.85
ALogP
7
HBA
2
HBD
89.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O
MW 398.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

EC50 7 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.92 5.92 1200.0 1
Leishmania major
CHEMBL612879
 EC50 5.28 4.94 5220.0 2
Plasmodium falciparum
CHEMBL364
 EC50 5.09 4.86 8160.0 3
Trypanosoma cruzi
CHEMBL368
 EC50 4.86 4.86 13900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 46.8 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 1200.0 nM 5.92 Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... 29049963
Leishmania major EC50 = 5220.0 nM 5.28 Antiparasitic activity against Leishmania major promastigotes after 44 hrs by al... 29049963
Plasmodium falciparum EC50 = 8160.0 nM 5.09 Antiparasitic activity against Plasmodium falciparum D6 assessed as growth inhib... 29049963
Plasmodium falciparum EC50 = 13000.0 nM 4.89 Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inh... 29049963
Trypanosoma cruzi EC50 = 13900.0 nM 4.86 Antiparasitic activity against Trypanosoma cruzi infected in mouse 3T3 cells ass... 29049963
Leishmania major EC50 = 25090.0 nM 4.6 Antiparasitic activity against Leishmania major amastigotes infected in mouse RA... 29049963
Plasmodium falciparum EC50 = 25100.0 nM 4.6 Antiparasitic activity against Plasmodium falciparum W2 assessed as growth inhib... 29049963

Literature References

PubMed DOI Target Context # Activities
29049963 10.1016/j.ejmech.2017.10.007 No relevant target 3
29049963 10.1016/j.ejmech.2017.10.007 Plasmodium falciparum 3
29049963 10.1016/j.ejmech.2017.10.007 Trypanosoma brucei brucei 2
29049963 10.1016/j.ejmech.2017.10.007 ADMET 2
29049963 10.1016/j.ejmech.2017.10.007 Trypanosoma cruzi 2
29049963 10.1016/j.ejmech.2017.10.007 Leishmania major 2
29049963 10.1016/j.ejmech.2017.10.007 Hepatocyte 1
29049963 10.1016/j.ejmech.2017.10.007 HepG2 1
29049963 10.1016/j.ejmech.2017.10.007 NIH3T3 1

Data from ChEMBL 36 via Core Engine