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Compound Detail

CHEMBL1778189

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O=C1C=CC(O)(c2cc(=O)cco2)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778189
Phase Preclinical
Structure Type MOL
InChI Key UQDFSVYFMLVDJK-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
0.52
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8O4
MW 204.18
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.30

Activity Summary

IC50 10 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.42 6.42 380.0 1
SK-OV-3
CHEMBL614925
 IC50 6.19 6.19 640.0 1
MCF7
CHEMBL387
 IC50 6.15 6.15 710.0 1
HepG2
CHEMBL395
 IC50 5.75 5.75 1760.0 1
PANC-1
CHEMBL614139
 IC50 5.51 5.51 3080.0 1
PC-3
CHEMBL390
 IC50 5.46 5.46 3430.0 1
U-266
CHEMBL2366315
 IC50 5.03 5.03 9440.0 1
RPMI-8226
CHEMBL614882
 IC50 4.87 4.87 13530.0 1
HEK293
CHEMBL614818
 IC50 4.52 4.52 29960.0 1
PBMC
CHEMBL613107
 IC50 4.31 4.31 49330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 380.0 nM 6.42 Antitumor activity against human MDA-MB-231 cells assessed as cell proliferation... 21515048
SK-OV-3 IC50 = 640.0 nM 6.19 Antitumor activity against human SKOV3 cells assessed as cell proliferation afte... 21515048
MCF7 IC50 = 710.0 nM 6.15 Antitumor activity against human MCF7 cells assessed as cell proliferation after... 21515048
HepG2 IC50 = 1760.0 nM 5.75 Antitumor activity against human HepG2 cells assessed as cell proliferation afte... 21515048
PANC-1 IC50 = 3080.0 nM 5.51 Antitumor activity against human PANC1 cells assessed as cell proliferation afte... 21515048
PC-3 IC50 = 3430.0 nM 5.46 Antitumor activity against human PC3 cells assessed as cell proliferation after ... 21515048
U-266 IC50 = 9440.0 nM 5.03 Antitumor activity against human U266 cells assessed as cell proliferation after... 21515048
RPMI-8226 IC50 = 13530.0 nM 4.87 Antitumor activity against human RPMI8226 cells assessed as cell proliferation a... 21515048
HEK293 IC50 = 29960.0 nM 4.52 Cytotoxicity against human HEK293 cells assessed as cell proliferation after 24 ... 21515048
PBMC IC50 = 49330.0 nM 4.31 Cytotoxicity against human PBMC assessed as cell proliferation after 24 hrs by M... 21515048

Literature References

PubMed DOI Target Context # Activities
21515048 10.1016/j.bmcl.2011.03.108 Mus musculus 6
21515048 10.1016/j.bmcl.2011.03.108 MCF7 1
21515048 10.1016/j.bmcl.2011.03.108 MDA-MB-231 1
21515048 10.1016/j.bmcl.2011.03.108 SK-OV-3 1
21515048 10.1016/j.bmcl.2011.03.108 PC-3 1
21515048 10.1016/j.bmcl.2011.03.108 HepG2 1
21515048 10.1016/j.bmcl.2011.03.108 PANC-1 1
21515048 10.1016/j.bmcl.2011.03.108 RPMI-8226 1
21515048 10.1016/j.bmcl.2011.03.108 U-266 1
21515048 10.1016/j.bmcl.2011.03.108 HEK293 1
21515048 10.1016/j.bmcl.2011.03.108 PBMC 1
21515048 10.1016/j.bmcl.2011.03.108 H22 1

Data from ChEMBL 36 via Core Engine