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Compound Detail

CHEMBL4171831

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c1ccc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171831
Phase Preclinical
Structure Type MOL
InChI Key YPVHPGTZAGUBRL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
4.27
ALogP
6
HBA
1
HBD
63.2
PSA (Ų)
0.57
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 C23H21N5O
MW 383.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

EC50 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.68 5.68 2100.0 1
Leishmania major
CHEMBL612879
 EC50 5.28 5.28 5220.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 177.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 2100.0 nM 5.68 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 amastigotes infected in mouse RA... 29049963
Leishmania major EC50 = 5220.0 nM 5.28 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