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Compound Detail

CHEMBL501870

CONIFERYL ALCOHOL
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COc1cc(/C=C/CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501870
Name CONIFERYL ALCOHOL
Phase Preclinical
Structure Type MOL
InChI Key JMFRWRFFLBVWSI-NSCUHMNNSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

180.2
MW (Da)
1.41
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.74
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 C10H12O3
MW 180.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.53

Activity Summary

IC50 6 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.79 4.34 16100.0 3
LoVo
CHEMBL614721
 IC50 4.19 4.19 64000.0 1
PC-3
CHEMBL390
 IC50 4.08 4.08 84000.0 1
A549
CHEMBL392
 IC50 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 16100.0 nM 4.79 Antimelanogenic activity in theophylline-stimulated mouse B16-4A5 cells assessed... 27756508
NON-PROTEIN TARGET IC50 = 60000.0 nM 4.22 Cytotoxicity against human OE21 cells after 72 hrs by MTT assay 21696954
LoVo IC50 = 64000.0 nM 4.19 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 21696954
PC-3 IC50 = 84000.0 nM 4.08 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 21696954
A549 IC50 = 85000.0 nM 4.07 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21696954
NON-PROTEIN TARGET IC50 = 97000.0 nM 4.01 Cytotoxicity against human U373 cells after 72 hrs by MTT assay 21696954

Literature References

PubMed DOI Target Context # Activities
28737916 10.1021/acs.jnatprod.7b00126 Heat shock factor protein 1 18
28737916 10.1021/acs.jnatprod.7b00126 Mus musculus 11
28737916 10.1021/acs.jnatprod.7b00126 L132 10
28737916 10.1021/acs.jnatprod.7b00126 MEF 6
27756508 10.1016/j.bmc.2016.10.001 NON-PROTEIN TARGET 5
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
27756508 10.1016/j.bmc.2016.10.001 Mushroom tyrosinase 4
27756508 10.1016/j.bmc.2016.10.001 Mus musculus 4
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
33207281 10.1016/j.bmcl.2020.127682 RAW264.7 1
25981689 10.1016/j.bmcl.2015.04.091 Staphylococcus aureus 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
14987058 10.1021/np030370b KB 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 A549 1
14987058 10.1021/np030370b HUVEC 1
14987058 10.1021/np030370b Lu1 1
14987058 10.1021/np030370b LNCaP 1

Data from ChEMBL 36 via Core Engine