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Compound Detail

CHEMBL511882

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Cc1c(C(=O)/C=C/c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511882
Phase Preclinical
Structure Type MOL
InChI Key OINVCKBTCNIWEK-DHZHZOJOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
2.45
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 C18H13FN2O3
MW 324.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.23 5.23 5830.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.19 5.19 6400.0 1
CCRF-CEM
CHEMBL382
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 5830.0 nM 5.23 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... 20705367
NON-PROTEIN TARGET IC50 = 6400.0 nM 5.19 Growth inhibition of human Molt4/C8 cells after 3 days 19427790
CCRF-CEM IC50 = 10000.0 nM 5.0 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 NON-PROTEIN TARGET 4
19427790 10.1016/j.bmc.2009.04.021 ADMET 3
19427790 10.1016/j.bmc.2009.04.021 CCRF-CEM 2
20705367 10.1016/j.ejmech.2010.07.030 Mycobacterium tuberculosis 2
19427790 10.1016/j.bmc.2009.04.021 ATP-dependent translocase ABCB1 2
19427790 10.1016/j.bmc.2009.04.021 HL-60 2
19427790 10.1016/j.bmc.2009.04.021 NCI-H23 1
19427790 10.1016/j.bmc.2009.04.021 SF-295 1
19427790 10.1016/j.bmc.2009.04.021 SW-620 1
19427790 10.1016/j.bmc.2009.04.021 HCT-15 1
19427790 10.1016/j.bmc.2009.04.021 HCT-116 1
19427790 10.1016/j.bmc.2009.04.021 HCC 2998 1
19427790 10.1016/j.bmc.2009.04.021 NCI-H522 1
19427790 10.1016/j.bmc.2009.04.021 NCI-H460 1
19427790 10.1016/j.bmc.2009.04.021 HOP-92 1
19427790 10.1016/j.bmc.2009.04.021 EKVX 1
19427790 10.1016/j.bmc.2009.04.021 A549 1
19427790 10.1016/j.bmc.2009.04.021 K562 1
19427790 10.1016/j.bmc.2009.04.021 HSC-4 1
19427790 10.1016/j.bmc.2009.04.021 HSC-3 1

Data from ChEMBL 36 via Core Engine