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Compound Detail

CHEMBL11475

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CC1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11475
Phase Preclinical
Structure Type MOL
InChI Key YKPXIWHBRBFRQM-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
1.42
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H8O4
MW 204.18
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.83

Activity Summary

IC50 10 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.19 6.1333 640.0 3
Thioredoxin reductase 1, cytoplasmic
CHEMBL6035
 IC50 6.16 6.16 700.0 1
HCT-116
CHEMBL394
 IC50 5.92 5.92 1190.0 1
HepG2
CHEMBL395
 IC50 5.63 5.63 2340.0 1
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 5.62 5.62 2400.0 1
Female germline-specific tumor suppressor gld-1
CHEMBL1293302
 IC50 5.25 5.25 5581.0 1
Unchecked
CHEMBL612545
 IC50 5.25 5.175 5640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 640.0 nM 6.19 Cytotoxicity in human HL60 cells assessed as reduction in cell viability incubat... 28987605
Thioredoxin reductase 1, cytoplasmic IC50 = 700.0 nM 6.16 Inhibition of NADPH-reduced rat TrxR1 assessed as suppression of DTNB reduction ... 28987605
HL-60 IC50 = 720.0 nM 6.14 Cytotoxicity in human HL60 cells assessed as reduction in cell viability incubat... 28987605
HL-60 IC50 = 860.0 nM 6.07 Cytotoxicity in human HL60 cells assessed as reduction in cell viability incubat... 28987605
HCT-116 IC50 = 1190.0 nM 5.92 Cytotoxicity against MDR1 Pgp under-expressing human HCT116 cells after 24 hrs b... 17949858
HepG2 IC50 = 2340.0 nM 5.63 Cytotoxicity against MDR1 Pgp overexpressing human HepG2 cells after 24 hrs by M... 17949858
Thioredoxin reductase 1, cytoplasmic IC50 = 2400.0 nM 5.62 Inhibition of TrxR1 in human HL60 cells incubated for 24 hrs by endpoint insulin... 28987605
Unchecked IC50 = 5640.0 nM 5.25 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Female germline-specific tumor suppressor gld-1 IC50 = 5581.0 nM 5.25 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Unchecked IC50 = 8020.0 nM 5.1 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -

Literature References

PubMed DOI Target Context # Activities
28987605 10.1016/j.ejmech.2017.09.027 HL-60 24
28987605 10.1016/j.ejmech.2017.09.027 Thioredoxin reductase 1, cytoplasmic 6
28987605 10.1016/j.ejmech.2017.09.027 HeLa 3
28987605 10.1016/j.ejmech.2017.09.027 HEK-293T 3
14980639 10.1016/j.bmcl.2004.01.002 Rattus norvegicus 2
17949858 10.1016/j.ejmech.2007.08.009 HCT-116 1
17949858 10.1016/j.ejmech.2007.08.009 HepG2 1
28987605 10.1016/j.ejmech.2017.09.027 HepG2 1
28987605 10.1016/j.ejmech.2017.09.027 A549 1
28987605 10.1016/j.ejmech.2017.09.027 L02 1
28987605 10.1016/j.ejmech.2017.09.027 Glutathione reductase 1

Data from ChEMBL 36 via Core Engine