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Compound Detail

CHEMBL2022335

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O=C1C=C(n2cc(-c3ccccc3)nn2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022335
Phase Preclinical
Structure Type MOL
InChI Key JEJKJYMUGNKXFB-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
2.87
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11N3O2
MW 301.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.51

Activity Summary

IC50 9 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 5.1 4.94 7940.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.96 4.96 10900.0 1
HL-60
CHEMBL383
 IC50 4.84 4.84 14300.0 1
K562
CHEMBL385
 IC50 4.84 4.84 14300.0 1
K562-Lucena 1
CHEMBL4630704
 IC50 4.84 4.84 14300.0 1
PBMC
CHEMBL613107
 IC50 4.84 4.84 14300.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.76 4.715 17160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 7940.0 nM 5.1 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
Trypanosoma cruzi IC50 = 10900.0 nM 4.96 Trypanocidal activity against bloodstream form of Trypanosoma cruzi Y isolated f... 22483633
K562 IC50 = 14300.0 nM 4.84 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31546197
PBMC IC50 = 14300.0 nM 4.84 Cytotoxicity against human PBMC cells assessed as reduction in cell viability af... 31546197
HL-60 IC50 = 14300.0 nM 4.84 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 31546197
K562-Lucena 1 IC50 = 14300.0 nM 4.84 Antiproliferative activity against human K562-Lucena 1 cells assessed as reducti... 31546197
Leishmania amazonensis IC50 = 16680.0 nM 4.78 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320
Leishmania infantum IC50 = 17160.0 nM 4.76 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
Leishmania infantum IC50 = 21580.0 nM 4.67 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320

Literature References

PubMed DOI Target Context # Activities
23535320 10.1016/j.ejmech.2013.02.038 Unchecked 4
23535320 10.1016/j.ejmech.2013.02.038 Leishmania amazonensis 3
23535320 10.1016/j.ejmech.2013.02.038 Leishmania infantum 3
22483633 10.1016/j.ejmech.2012.03.039 Trypanosoma cruzi 2
22483633 10.1016/j.ejmech.2012.03.039 ADMET 1
22483633 10.1016/j.ejmech.2012.03.039 Unchecked 1
23535320 10.1016/j.ejmech.2013.02.038 ADMET 1
31546197 10.1016/j.ejmech.2019.111700 K562 1
31546197 10.1016/j.ejmech.2019.111700 PBMC 1
31546197 10.1016/j.ejmech.2019.111700 HL-60 1
31546197 10.1016/j.ejmech.2019.111700 K562-Lucena 1 1

Data from ChEMBL 36 via Core Engine