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Compound Detail

CHEMBL498089

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Cc1ccc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498089
Phase Preclinical
Structure Type MOL
InChI Key WZVOMNGKUQHJLC-VAWYXSNFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.62
ALogP
3
HBA
0
HBD
71.0
PSA (Ų)
0.32
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 C19H16N2O3
MW 320.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.10

Activity Summary

IC50 3 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.25 5.25 5580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 5.08 8400.0 1
CCRF-CEM
CHEMBL382
 IC50 4.65 4.65 22400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 5580.0 nM 5.25 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... 20705367
NON-PROTEIN TARGET IC50 = 8400.0 nM 5.08 Growth inhibition of human Molt4/C8 cells after 3 days 19427790
CCRF-CEM IC50 = 22400.0 nM 4.65 Growth inhibition of human CEM cells after 3 days 19427790

Literature References

PubMed DOI Target Context # Activities
19427790 10.1016/j.bmc.2009.04.021 ADMET 3
19427790 10.1016/j.bmc.2009.04.021 NON-PROTEIN TARGET 2
19427790 10.1016/j.bmc.2009.04.021 ATP-dependent translocase ABCB1 2
20705367 10.1016/j.ejmech.2010.07.030 Mycobacterium tuberculosis 2
19427790 10.1016/j.bmc.2009.04.021 CCRF-CEM 1
19427790 10.1016/j.bmc.2009.04.021 HL-60 1
19427790 10.1016/j.bmc.2009.04.021 HSC-2 1
19427790 10.1016/j.bmc.2009.04.021 HSC-3 1
19427790 10.1016/j.bmc.2009.04.021 HSC-4 1

Data from ChEMBL 36 via Core Engine