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Compound Detail

CHEMBL104732

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COc1ccccc1/C=C/C(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104732
Phase Preclinical
Structure Type MOL
InChI Key ZWTRSTWJBWJEFR-VAWYXSNFSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.59
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14O2
MW 238.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.23

Activity Summary

IC50 8 meas. best 5.07
EC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.21 5.21 6118.0 1
CCRF-CEM
CHEMBL382
 IC50 5.07 5.07 8560.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 5.07 8450.0 1
P388
CHEMBL389
 IC50 4.8 4.8 15900.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.61 24500.0 1
Cholinesterase
CHEMBL1914
 IC50 4.57 4.57 27000.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 4.57 4.57 27000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.57 4.57 27000.0 1
L1210
CHEMBL386
 IC50 4.19 4.19 64400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 6118.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
NON-PROTEIN TARGET IC50 = 8450.0 nM 5.07 Inhibitory concentration against proliferation of human Molt 4/C8 cells 12086496
CCRF-CEM IC50 = 8560.0 nM 5.07 Inhibitory concentration against CEM T-lymphocytes 12086496
P388 IC50 = 15900.0 nM 4.8 Inhibitory activity against Murine P388 cells 12086496
Unchecked IC50 = 24500.0 nM 4.61 Inhibition of rat liver thioredoxin reductase after 60 mins by DTNB reduction as... 26994844
Cyclooxygenase IC50 = 27000.0 nM 4.57 Inhibition of cyclooxygenase in rat RBL1 cells -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 27000.0 nM 4.57 Inhibition of 5-lipoxygenase in rat RBL1 cells -
Cholinesterase IC50 = 27000.0 nM 4.57 Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated f... 24780600
L1210 IC50 = 64400.0 nM 4.19 Inhibitory activity against L1210 leukemia cells 12086496

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9342-1 NON-PROTEIN TARGET 3
17276682 10.1016/j.bmcl.2006.12.112 Mycobacterium tuberculosis 2
22727643 10.1016/j.bmcl.2012.05.112 Staphylococcus aureus 2
26994844 10.1016/j.ejmech.2016.03.002 NON-PROTEIN TARGET 2
26994844 10.1016/j.ejmech.2016.03.002 MCF7 2
- 10.1007/s00044-013-0745-7 Cyclooxygenase 1
34262643 10.1021/acsmedchemlett.1c00238 MSTO-211H 1
34262643 10.1021/acsmedchemlett.1c00238 HT-29 1
34262643 10.1021/acsmedchemlett.1c00238 A2780 1
26994844 10.1016/j.ejmech.2016.03.002 Unchecked 1
24780600 10.1016/j.ejmech.2014.04.018 Cholinesterase 1
- 10.1007/s00044-013-0745-7 Polyunsaturated fatty acid 5-lipoxygenase 1
12086496 10.1021/jm010559p P388 1
- 10.1007/s00044-010-9342-1 Radical scavenging activity 1
16153842 10.1016/j.bmcl.2005.07.012 Plasmodium falciparum 1
12086496 10.1021/jm010559p CCRF-CEM 1
12086496 10.1021/jm010559p NON-PROTEIN TARGET 1
12086496 10.1021/jm010559p L1210 1

Data from ChEMBL 36 via Core Engine