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Compound Detail

CHEMBL242734

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COc1ccc(OC)c(C(=O)/C=C/c2ccco2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242734
Phase Preclinical
Structure Type MOL
InChI Key YCQHAENFHDBKMY-FNORWQNLSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
3.19
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O4
MW 258.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.53

Activity Summary

IC50 10 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 5.52 5.27 3000.0 3
RAW
CHEMBL614631
 IC50 5.34 5.29 4600.0 2
MCF7
CHEMBL387
 IC50 4.98 4.98 10500.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.72 4.72 19000.0 1
HT-29
CHEMBL384
 IC50 4.61 4.61 24800.0 1
A549
CHEMBL392
 IC50 4.55 4.55 27900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 3000.0 nM 5.52 Inhibition of 0.3 uM fMLP-stimulated superoxide anion generation in rat neutroph... 17320246
RAW IC50 = 4600.0 nM 5.34 Inhibition of 1 ug/ml LPS-stimulated TNFalpha accumulation in RAW 264 cells afte... 17320246
RAW IC50 = 5700.0 nM 5.24 Inhibition of 1ug/ml LPS-stimulated nitirc oxide accumulation in RAW 264 cells a... 17320246
Neutrophil IC50 = 6200.0 nM 5.21 Inhibition of 1 uM fMLP-stimulated beta-Glucuronidase release from rat neutrophi... 17320246
Neutrophil IC50 = 8300.0 nM 5.08 Inhibition of 5 ug/ml CB-stimulated Lysozyme release from rat neutrophils 17320246
MCF7 IC50 = 10500.0 nM 4.98 Cytotoxicity against human MCF7 cells by MTT microassay 17320246
Unchecked IC50 = 18400.0 nM 4.74 Inhibition of beta-glucuronidase release from rat mast cells 17320246
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Cytotoxicity against human Hep 3B cells by MTT microassay 17320246
HT-29 IC50 = 24800.0 nM 4.61 Cytotoxicity against human HT29 cells by MTT microassay 17320246
A549 IC50 = 27900.0 nM 4.55 Cytotoxicity against human A549 cells by MTT microassay 17320246

Literature References

PubMed DOI Target Context # Activities
17320246 10.1016/j.ejmech.2006.12.009 Neutrophil 5
17320246 10.1016/j.ejmech.2006.12.009 Unchecked 3
17320246 10.1016/j.ejmech.2006.12.009 RAW 2
17320246 10.1016/j.ejmech.2006.12.009 A549 1
17320246 10.1016/j.ejmech.2006.12.009 MCF7 1
17320246 10.1016/j.ejmech.2006.12.009 HT-29 1
17320246 10.1016/j.ejmech.2006.12.009 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine