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Compound Detail

CHEMBL32353

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COc1cc(C(=O)/C=C/c2ccccc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32353
Phase Preclinical
Structure Type MOL
InChI Key HJRVQVGPAQZDPJ-MDZDMXLPSA-N
16
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.61
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O4
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.12

Activity Summary

IC50 17 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 5.74 5.74 1840.0 1
Detroit 562
CHEMBL1075432
 IC50 5.51 5.51 3074.0 1
Tumor necrosis factor receptor superfamily member 1A
CHEMBL3378
 IC50 5.22 5.22 6000.0 1
HEp-2
CHEMBL614735
 IC50 5.12 5.12 7550.0 1
HCT-15
CHEMBL612263
 IC50 5.06 5.06 8770.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8900.0 1
OVCAR-5
CHEMBL614214
 IC50 5.05 5.05 8900.0 1
HT-29
CHEMBL384
 IC50 4.84 4.84 14410.0 1
SW-620
CHEMBL612262
 IC50 4.8 4.8 16010.0 1
HOP-62
CHEMBL614643
 IC50 4.69 4.69 20490.0 1
SK-OV-3
CHEMBL614925
 IC50 4.68 4.68 21010.0 1
A549
CHEMBL392
 IC50 4.67 4.67 21300.0 1
SNB-78
CHEMBL612543
 IC50 4.64 4.64 22800.0 1
DU-145
CHEMBL613508
 IC50 4.59 4.59 25400.0 1
SiHa
CHEMBL612542
 IC50 4.44 4.44 36500.0 1
PC-3
CHEMBL390
 IC50 4.39 4.39 41120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1840.0 nM 5.74 Inhibition of the production of Interleukin-1-beta from human peripheral blood m... 8496911
Detroit 562 IC50 = 3074.0 nM 5.51 Antiproliferative activity against human Detroit 562 cells 38889607
Tumor necrosis factor receptor superfamily member 1A IC50 = 6000.0 nM 5.22 Inhibition of TNF-alpha-induced VCAM-1 expression 15006393
HEp-2 IC50 = 7550.0 nM 5.12 Antiproliferative activity against human cancer Hep-2 cell line 15893928
HCT-15 IC50 = 8770.0 nM 5.06 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
OVCAR-5 IC50 = 8900.0 nM 5.05 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
Unchecked IC50 = 8900.0 nM 5.05 Inhibition of TNFalpha induced NF-kappaB activation in human A549 cells by lucif... 19883086
HT-29 IC50 = 14410.0 nM 4.84 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
SW-620 IC50 = 16010.0 nM 4.8 Antiproliferative activity against colon cancer SW-620 cell line 15893928
HOP-62 IC50 = 20490.0 nM 4.69 Antiproliferative activity against human cancer HOP-62 cell line 15893928
SK-OV-3 IC50 = 21010.0 nM 4.68 Antiproliferative activity against human cancer SKOV-3 cell line 15893928
A549 IC50 = 21300.0 nM 4.67 Antiproliferative activity against human cancer A-549 cell line 15893928
SNB-78 IC50 = 22800.0 nM 4.64 Antiproliferative activity against human cancer SNB-78 cell line 15893928
DU-145 IC50 = 25400.0 nM 4.59 Antiproliferative activity against human cancer DU-145 cell line 15893928
SiHa IC50 = 36500.0 nM 4.44 Antiproliferative activity against human SIHA cell line 15893928
PC-3 IC50 = 41120.0 nM 4.39 Antiproliferative activity against prostate cancer PC-3 cell line 15893928

Literature References

PubMed DOI Target Context # Activities
17007965 10.1016/j.ejmech.2006.08.012 Candida albicans 3
20167484 10.1016/j.bmcl.2010.01.113 Angiotensin-converting enzyme 2
21539383 10.1021/jm2002348 Nuclear factor erythroid 2-related factor 2 2
18584918 10.1016/j.ejmech.2008.05.010 Staphylococcus aureus 2
15893928 10.1016/j.bmcl.2005.03.121 A549 1
18584918 10.1016/j.ejmech.2008.05.010 Escherichia coli 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1
38889607 10.1016/j.ejmech.2024.116578 Detroit 562 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
2362275 10.1021/jm00169a021 HeLa 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
8496911 10.1021/jm00062a016 Homo sapiens 1
15006393 10.1016/j.bmcl.2004.01.021 No relevant target 1

Data from ChEMBL 36 via Core Engine