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Compound Detail

CHEMBL136927

DIHYDROCAFFEIC ACID
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O=C(O)CCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136927
Name DIHYDROCAFFEIC ACID
Phase Preclinical
Structure Type MOL
InChI Key DZAUWHJDUNRCTF-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
1.11
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.61
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 C9H10O4
MW 182.18
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.94

Activity Summary

IC50 5 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.62 4.615 24000.0 2
2-heptyl-4(1H)-quinolone synthase PqsD
CHEMBL3559673
 IC50 4.57 4.57 27000.0 1
Unchecked
CHEMBL612545
 IC50 4.06 4.06 86800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 24000.0 nM 4.62 Antioxidant activity assessed as ABTS radical scavenging activity measured after... 30784884
No relevant target IC50 = 24800.0 nM 4.61 Antioxidant activity assessed as DPPH radical scavenging activity measured after... 30784884
2-heptyl-4(1H)-quinolone synthase PqsD IC50 = 27000.0 nM 4.57 Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia c... 25437621
Unchecked IC50 = 86800.0 nM 4.06 Antagonist activity at Gloeobacter violaceus ligand-gated ion channel expressed ... 23682762

Literature References

PubMed DOI Target Context # Activities
19863054 10.1021/jm9003957 Rattus norvegicus 30
22925447 10.1016/j.bmc.2012.07.043 U-937 11
7265129 10.1021/jm00136a011 Homo sapiens 11
30784884 10.1016/j.ejmech.2019.01.055 No relevant target 4
22925447 10.1016/j.bmc.2012.07.043 Jurkat 4
20650639 10.1016/j.bmc.2010.06.090 NON-PROTEIN TARGET 3
22925447 10.1016/j.bmc.2012.07.043 No relevant target 3
21041094 10.1016/j.bmc.2010.10.012 Unchecked 2
26260341 10.1016/j.bmc.2015.07.061 ADMET 2
23682762 10.1021/jm400374q Unchecked 2
22336384 10.1016/j.ejmech.2012.01.043 NON-PROTEIN TARGET 2
21041094 10.1016/j.bmc.2010.10.012 NON-PROTEIN TARGET 2
21388814 10.1016/j.bmc.2011.02.013 Mus musculus 1
21041094 10.1016/j.bmc.2010.10.012 No relevant target 1
20650639 10.1016/j.bmc.2010.06.090 No relevant target 1
20650639 10.1016/j.bmc.2010.06.090 Radical scavenging activity 1
23394144 10.1021/jm301558t Anthrax toxin receptor 2 1
23305921 10.1016/j.bmcl.2012.10.107 NON-PROTEIN TARGET 1
19520580 10.1016/j.bmc.2009.05.042 Histone deacetylase 1
19888756 10.1021/jm9012592 Unchecked 1

Data from ChEMBL 36 via Core Engine