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Compound Detail

CHEMBL486214

METHYL VANILLATE
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COC(=O)c1ccc(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486214
Name METHYL VANILLATE
Phase Preclinical
Structure Type MOL
InChI Key BVWTXUYLKBHMOX-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
1.19
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
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 0.30

Activity Summary

IC50 3 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.11 4.11 77000.0 1
LoVo
CHEMBL614721
 IC50 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 77000.0 nM 4.11 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 83000.0 nM 4.08 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556

Literature References

PubMed DOI Target Context # Activities
3127544 10.1021/np50054a008 NON-PROTEIN TARGET 5
20466556 10.1016/j.bmc.2010.04.047 NON-PROTEIN TARGET 3
- 10.1584/jpestics.G10-84 Ralstonia solanacearum 2
27324979 10.1016/j.bmcl.2016.06.028 RBL-2H3 2
16643047 10.1021/np058084i Micrococcus luteus 2
16643047 10.1021/np058084i Bacillus cereus 1
20466556 10.1016/j.bmc.2010.04.047 OE33 1
20466556 10.1016/j.bmc.2010.04.047 B16-F10 1
20466556 10.1016/j.bmc.2010.04.047 No relevant target 1
20466556 10.1016/j.bmc.2010.04.047 T98G 1
20466556 10.1016/j.bmc.2010.04.047 LoVo 1
20466556 10.1016/j.bmc.2010.04.047 A549 1
16643047 10.1021/np058084i Candida albicans 1
16643047 10.1021/np058084i Staphylococcus aureus 1
16643047 10.1021/np058084i Salmonella enteritidis 1
16643047 10.1021/np058084i Pseudomonas tolaasii 1
16643047 10.1021/np058084i Agrobacterium tumefaciens 1
16643047 10.1021/np058084i Escherichia coli 1
8792619 10.1021/np9603378 Trichophyton mentagrophytes 1
8792619 10.1021/np9603378 ADMET 1

Data from ChEMBL 36 via Core Engine