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Compound Detail

CHEMBL4176839

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

Basic Information

ChEMBL ID CHEMBL4176839
Phase Preclinical
Structure Type MOL
InChI Key NWNWOSZIYTYPLI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.23
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N6O2
MW 440.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

EC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.11 6.11 770.0 1
Leishmania major
CHEMBL612879
 EC50 4.64 4.64 22700.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 52.3 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 = 770.0 nM 6.11 Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... 29049963
Leishmania major EC50 = 22700.0 nM 4.64 Antiparasitic activity against Leishmania major amastigotes infected in mouse RA... 29049963
Leishmania major EC50 = 22700.0 nM 4.64 Antiparasitic activity against Leishmania major promastigotes after 44 hrs by al... 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