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Compound Detail

CHEMBL497057

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COc1ccc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497057
Phase Preclinical
Structure Type MOL
InChI Key QPXCESUENPDHKS-CSKARUKUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.33
ALogP
5
HBA
0
HBD
89.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O5
MW 366.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.06

Activity Summary

IC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.04 5.04 9150.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.73 4.73 18500.0 1
CCRF-CEM
CHEMBL382
 IC50 4.72 4.72 19200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 9150.0 nM 5.04 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... 20705367
NON-PROTEIN TARGET IC50 = 18500.0 nM 4.73 Growth inhibition of human Molt4/C8 cells after 3 days 19427790
CCRF-CEM IC50 = 19200.0 nM 4.72 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 3
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