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Compound Detail

CHEMBL17442

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COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17442
Phase Preclinical
Structure Type MOL
InChI Key WOJJYHZSZSSQJL-BQYQJAHWSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.63
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O7
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.18

Activity Summary

IC50 9 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.82 5.82 1500.0 1
Peritoneal macrophage cell
CHEMBL613703
 IC50 5.55 5.55 2800.0 1
HCT-15
CHEMBL612263
 IC50 5.18 5.18 6550.0 1
HEp-2
CHEMBL614735
 IC50 5.11 5.11 7750.0 1
SiHa
CHEMBL612542
 IC50 5.07 5.07 8550.0 1
OVCAR-5
CHEMBL614214
 IC50 5.04 5.04 9230.0 1
HOP-62
CHEMBL614643
 IC50 5.0 5.0 10000.0 1
COLO 205
CHEMBL614561
 IC50 4.72 4.72 19200.0 1
HepG2
CHEMBL395
 IC50 4.71 4.71 19600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
Peritoneal macrophage cell IC50 = 2800.0 nM 5.55 Inhibition of nitric oxide production in LPS/IFN-gamma-stimulated BALB/c mouse p... 19875299
HCT-15 IC50 = 6550.0 nM 5.18 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
HEp-2 IC50 = 7750.0 nM 5.11 Antiproliferative activity against human cancer Hep-2 cell line 15893928
SiHa IC50 = 8550.0 nM 5.07 Antiproliferative activity against human SIHA cell line 15893928
OVCAR-5 IC50 = 9230.0 nM 5.04 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
HOP-62 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human cancer HOP-62 cell line 15893928
COLO 205 IC50 = 19200.0 nM 4.72 Growth inhibition of human COLO205 cells after 48 hrs by MTT assay 19875299
HepG2 IC50 = 19600.0 nM 4.71 Growth inhibition of human HepG2 cells after 48 hrs by MTT assay 19875299

Literature References

PubMed DOI Target Context # Activities
9871729 10.1016/s0960-894x(98)00179-6 Mus musculus 4
9871729 10.1016/s0960-894x(98)00179-6 Homo sapiens 2
15893928 10.1016/j.bmcl.2005.03.121 A549 1
23524161 10.1016/j.ejmech.2013.02.037 L1210 1
19875299 10.1016/j.bmc.2009.10.022 HepG2 1
19875299 10.1016/j.bmc.2009.10.022 COLO 205 1
19875299 10.1016/j.bmc.2009.10.022 Peritoneal macrophage cell 1
19837593 10.1016/j.bmc.2009.09.039 K562 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1
15893928 10.1016/j.bmcl.2005.03.121 SK-OV-3 1
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
9871729 10.1016/s0960-894x(98)00179-6 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine