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Compound Detail

CHEMBL463791

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

Basic Information

ChEMBL ID CHEMBL463791
Phase Preclinical
Structure Type MOL
InChI Key RWGIXJNCVTVDHC-DHZHZOJOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

385.2
MW (Da)
3.07
ALogP
3
HBA
0
HBD
71.0
PSA (Ų)
0.30
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 C18H13BrN2O3
MW 385.22
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.43 5.43 3710.0 1
CCRF-CEM
CHEMBL382
 IC50 4.94 4.94 11600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 3710.0 nM 5.43 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... 20705367
CCRF-CEM IC50 = 11600.0 nM 4.94 Growth inhibition of human CEM cells after 3 days 19427790
NON-PROTEIN TARGET IC50 = 17100.0 nM 4.77 Growth inhibition of human Molt4/C8 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 ATP-dependent translocase ABCB1 2
20705367 10.1016/j.ejmech.2010.07.030 Mycobacterium tuberculosis 2
19427790 10.1016/j.bmc.2009.04.021 NON-PROTEIN TARGET 1
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