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Compound Detail

CHEMBL375905

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Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375905
Phase Preclinical
Structure Type MOL
InChI Key XNLFHCPVTULKIV-VAWYXSNFSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
3.89
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O
MW 222.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.26

Activity Summary

IC50 7 meas. best 5.96
EC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 5.96 5.96 1094.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 5.67 5.515 2120.0 2
A549
CHEMBL392
 IC50 4.78 4.78 16800.0 1
Unchecked
CHEMBL612545
 EC50 4.7 4.675 20070.0 2
Cyclooxygenase
CHEMBL2095157
 IC50 4.12 4.12 76000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 1094.0 nM 5.96 Inhibition of CYP3A4 in human liver microsomes 37549850
Entamoeba histolytica IC50 = 2120.0 nM 5.67 Antiamnesic activity against Entamoeba histolytica HM-1:IMSS after 72 hrs by try... 18378360
Entamoeba histolytica IC50 = 4380.0 nM 5.36 Antiamnesic activity against Entamoeba histolytica HM1:IMSS after 72 hrs by micr... 22658085
A549 IC50 = 16800.0 nM 4.78 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 37666364
Unchecked EC50 = 20070.0 nM 4.7 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 22619.0 nM 4.65 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Cyclooxygenase IC50 = 76000.0 nM 4.12 Inhibition of cyclooxygenase in rat RBL1 cells -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 76000.0 nM 4.12 Inhibition of 5-lipoxygenase in rat RBL1 cells -

Literature References

PubMed DOI Target Context # Activities
22658085 10.1016/j.ejmech.2012.03.049 HepG2 5
17007965 10.1016/j.ejmech.2006.08.012 Candida albicans 3
18584918 10.1016/j.ejmech.2008.05.010 Staphylococcus aureus 2
37666364 10.1016/j.bmcl.2023.129467 A549 2
- 10.1007/s00044-013-0564-x PBMC 2
37549850 10.1016/j.bmcl.2023.129435 Cytochrome P450 3A4 1
25278230 10.1016/j.bmcl.2014.09.028 No relevant target 1
- 10.1007/s00044-013-0745-7 Polyunsaturated fatty acid 5-lipoxygenase 1
- 10.1007/s00044-013-0745-7 Cyclooxygenase 1
- 10.1007/s00044-013-0564-x Whole blood 1
22658085 10.1016/j.ejmech.2012.03.049 Entamoeba histolytica 1
22658085 10.1016/j.ejmech.2012.03.049 Unchecked 1
19683930 10.1016/j.bmc.2009.02.052 Giardia intestinalis 1
19683930 10.1016/j.bmc.2009.02.052 Escherichia coli 1
19683930 10.1016/j.bmc.2009.02.052 Pseudomonas aeruginosa 1
19683930 10.1016/j.bmc.2009.02.052 Staphylococcus aureus 1
19683930 10.1016/j.bmc.2009.02.052 Enterococcus faecalis 1
18378360 10.1016/j.ejmech.2008.02.002 NON-PROTEIN TARGET 1
18378360 10.1016/j.ejmech.2008.02.002 ADMET 1
18378360 10.1016/j.ejmech.2008.02.002 Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine