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Compound Detail

CHEMBL187822

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COc1cccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187822
Phase Preclinical
Structure Type MOL
InChI Key LEELPVXBOPLMOH-CMDGGOBGSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20O5
MW 328.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

IC50 11 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.54 5.54 2880.0 1
HCT-15
CHEMBL612263
 IC50 5.31 5.31 4900.0 1
HT-29
CHEMBL384
 IC50 5.15 5.15 7080.0 1
A549
CHEMBL392
 IC50 5.09 5.09 8070.0 1
OVCAR-5
CHEMBL614214
 IC50 5.05 5.05 9000.0 1
SNB-78
CHEMBL612543
 IC50 5.0 5.0 10010.0 1
HOP-62
CHEMBL614643
 IC50 5.0 5.0 10070.0 1
SiHa
CHEMBL612542
 IC50 4.96 4.96 10910.0 1
PC-3
CHEMBL390
 IC50 4.93 4.93 11620.0 1
HEp-2
CHEMBL614735
 IC50 4.86 4.86 13710.0 1
DU-145
CHEMBL613508
 IC50 4.83 4.83 14930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 2880.0 nM 5.54 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells 32208222
HCT-15 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
HT-29 IC50 = 7080.0 nM 5.15 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
A549 IC50 = 8070.0 nM 5.09 Antiproliferative activity against human cancer A-549 cell line 15893928
OVCAR-5 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
SNB-78 IC50 = 10010.0 nM 5.0 Antiproliferative activity against human cancer SNB-78 cell line 15893928
HOP-62 IC50 = 10070.0 nM 5.0 Antiproliferative activity against human cancer HOP-62 cell line 15893928
SiHa IC50 = 10910.0 nM 4.96 Antiproliferative activity against human SIHA cell line 15893928
PC-3 IC50 = 11620.0 nM 4.93 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
HEp-2 IC50 = 13710.0 nM 4.86 Antiproliferative activity against human cancer Hep-2 cell line 15893928
DU-145 IC50 = 14930.0 nM 4.83 Antiproliferative activity against human cancer DU-145 cell line 15893928

Literature References

PubMed DOI Target Context # Activities
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
15893928 10.1016/j.bmcl.2005.03.121 SK-OV-3 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 A549 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1
32208222 10.1016/j.ejmech.2020.112216 RAW264.7 1

Data from ChEMBL 36 via Core Engine