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Compound Detail

CHEMBL4160723

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c1cnc(Nc2ncnc3ccc(-c4nccc(N5CCOCC5)n4)cc23)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160723
Phase Preclinical
Structure Type MOL
InChI Key AAFSIPPWGBQMKB-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.46
ALogP
9
HBA
1
HBD
101.8
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 C20H18N8O
MW 386.42
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.76

Activity Summary

EC50 4 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 4.95 4.83 11120.0 3
Leishmania major
CHEMBL612879
 EC50 4.59 4.59 25880.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.1 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 11120.0 nM 4.95 Antiparasitic activity against Plasmodium falciparum D6 assessed as growth inhib... 29049963
Plasmodium falciparum EC50 = 13700.0 nM 4.86 Antiparasitic activity against Plasmodium falciparum W2 assessed as growth inhib... 29049963
Plasmodium falciparum EC50 = 21000.0 nM 4.68 Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inh... 29049963
Leishmania major EC50 = 25880.0 nM 4.59 Antiparasitic activity against Leishmania major amastigotes infected in mouse RA... 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