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Compound Detail

CHEMBL237949

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Cc1c(C(=O)/C=C/c2ccc3c(c2)OCO3)[n+]([O-])c2ccccc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237949
Phase Preclinical
Structure Type MOL
InChI Key RRLYFJMADFFROG-SOFGYWHQSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
2.04
ALogP
5
HBA
0
HBD
89.4
PSA (Ų)
0.31
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 C19H14N2O5
MW 350.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.14

Activity Summary

IC50 4 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.71 4.71 19700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.62 24200.0 1
CCRF-CEM
CHEMBL382
 IC50 4.55 4.55 28100.0 1
Seed linoleate 13S-lipoxygenase-1
CHEMBL4586
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 19700.0 nM 4.71 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... 20705367
NON-PROTEIN TARGET IC50 = 24200.0 nM 4.62 Growth inhibition of human Molt4/C8 cells after 3 days 19427790
CCRF-CEM IC50 = 28100.0 nM 4.55 Growth inhibition of human CEM cells after 3 days 19427790
Seed linoleate 13S-lipoxygenase-1 IC50 = 31000.0 nM 4.51 Inhibition of soybean lipoxygenase 17942306

Literature References

PubMed DOI Target Context # Activities
19427790 10.1016/j.bmc.2009.04.021 ADMET 3
17942306 10.1016/j.bmcl.2007.10.002 Radical scavenging activity 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
17942306 10.1016/j.bmcl.2007.10.002 Rattus norvegicus 1
17942306 10.1016/j.bmcl.2007.10.002 Seed linoleate 13S-lipoxygenase-1 1
17942306 10.1016/j.bmcl.2007.10.002 NON-PROTEIN TARGET 1
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