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Compound Detail

CHEMBL4166222

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COc1cnc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166222
Phase Preclinical
Structure Type MOL
InChI Key VZTGMMDQOQPZLZ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.68
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.53
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 C23H22N6O2
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

EC50 4 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.77 5.77 1700.0 1
Leishmania major
CHEMBL612879
 EC50 5.22 4.92 5980.0 2
Trypanosoma cruzi
CHEMBL368
 EC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 77.2 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 = 1700.0 nM 5.77 Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... 29049963
Leishmania major EC50 = 5980.0 nM 5.22 Antiparasitic activity against Leishmania major promastigotes after 44 hrs by al... 29049963
Trypanosoma cruzi EC50 = 11000.0 nM 4.96 Antiparasitic activity against Trypanosoma cruzi infected in mouse 3T3 cells ass... 29049963
Leishmania major EC50 = 24130.0 nM 4.62 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