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Compound Detail

CHEMBL475335

MEQUINDOX
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CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475335
Name MEQUINDOX
Phase Preclinical
Structure Type MOL
InChI Key CUJMCPPBTUATEJ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

218.2
MW (Da)
0.62
ALogP
3
HBA
0
HBD
71.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10N2O3
MW 218.21
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.11

Activity Summary

IC50 4 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.17 5.17 6830.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.35 4.35 44600.0 1
CCRF-CEM
CHEMBL382
 IC50 4.06 4.06 87400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.28 hr Capra hircus
T1/2 0.28 hr Capra hircus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 6830.0 nM 5.17 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... 20705367
NON-PROTEIN TARGET IC50 = 44600.0 nM 4.35 Growth inhibition of human Molt4/C8 cells after 3 days 19427790
CCRF-CEM IC50 = 87400.0 nM 4.06 Growth inhibition of human CEM cells after 3 days 19427790

Literature References

PubMed DOI Target Context # Activities
20696876 10.1128/aac.00139-10 Escherichia coli 16
30523084 10.1126/science.aat9446 Plasmodium berghei 4
19427790 10.1016/j.bmc.2009.04.021 ADMET 3
19427790 10.1016/j.bmc.2009.04.021 ATP-dependent translocase ABCB1 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
20705367 10.1016/j.ejmech.2010.07.030 Mycobacterium tuberculosis 2
34217060 10.1016/j.ejmech.2021.113657 Mycobacterium tuberculosis 1
19427790 10.1016/j.bmc.2009.04.021 NON-PROTEIN TARGET 1
30502116 10.1016/j.bmc.2018.11.021 ADMET 1
30502116 10.1016/j.bmc.2018.11.021 Unchecked 1
25128670 10.1016/j.ejmech.2014.08.034 ADMET 1
21506600 10.1021/jm2002469 Trypanosoma cruzi 1
20705367 10.1016/j.ejmech.2010.07.030 Unchecked 1
19427790 10.1016/j.bmc.2009.04.021 HSC-4 1
19427790 10.1016/j.bmc.2009.04.021 HSC-3 1
19427790 10.1016/j.bmc.2009.04.021 HSC-2 1
19427790 10.1016/j.bmc.2009.04.021 HL-60 1
19427790 10.1016/j.bmc.2009.04.021 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine