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Compound Detail

CHEMBL2023279

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccc([N+](=O)[O-])cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023279
Phase Preclinical
Structure Type MOL
InChI Key FPNQAPVYKUWPOW-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.38
ALogP
8
HBA
0
HBD
117.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N4O5
MW 416.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.30

Activity Summary

IC50 9 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.13 6.13 740.0 1
K562
CHEMBL385
 IC50 6.13 6.13 740.0 1
Jurkat
CHEMBL397
 IC50 6.13 6.13 740.0 1
MOLT-4
CHEMBL614177
 IC50 6.13 6.13 740.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.53 5.5 2950.0 2
Leishmania infantum
CHEMBL612848
 IC50 5.49 5.485 3250.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 740.0 nM 6.13 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 33158575
Jurkat IC50 = 740.0 nM 6.13 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 33158575
MOLT-4 IC50 = 740.0 nM 6.13 Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ... 33158575
K562 IC50 = 740.0 nM 6.13 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 33158575
Leishmania amazonensis IC50 = 2950.0 nM 5.53 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
Leishmania infantum IC50 = 3250.0 nM 5.49 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320
Leishmania infantum IC50 = 3280.0 nM 5.48 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
Leishmania amazonensis IC50 = 3410.0 nM 5.47 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320
Trypanosoma cruzi IC50 = 21800.0 nM 4.66 Trypanocidal activity against bloodstream form of Trypanosoma cruzi Y isolated f... 22483633

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
23535320 10.1016/j.ejmech.2013.02.038 ADMET 1
33158575 10.1016/j.ejmech.2020.112962 HL-60 1
33158575 10.1016/j.ejmech.2020.112962 Jurkat 1
33158575 10.1016/j.ejmech.2020.112962 MOLT-4 1
33158575 10.1016/j.ejmech.2020.112962 K562 1

Data from ChEMBL 36 via Core Engine