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Compound Detail

CHEMBL161598

ANISALDEHYDE
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COc1ccc(C=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161598
Name ANISALDEHYDE
Phase Preclinical
Structure Type MOL
InChI Key ZRSNZINYAWTAHE-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

136.2
MW (Da)
1.51
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.58
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 C8H8O2
MW 136.15
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.08

Activity Summary

IC50 7 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.29 5.29 5150.0 1
Cytochrome P450 2A5
CHEMBL4085
 IC50 5.28 5.28 5230.0 1
B16-F10
CHEMBL612656
 IC50 4.15 4.15 70740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 5150.0 nM 5.29 Inhibitory concentration against human cytochrome P450 2A6 15658857
Cytochrome P450 2A5 IC50 = 5230.0 nM 5.28 Inhibitory concentration against mouse cytochrome P450 2A5 15658857
B16-F10 IC50 = 70740.0 nM 4.15 Cytotoxicity against mouse B16F10 cells assessed as reduction in cell viability 30594028

Literature References

PubMed DOI Target Context # Activities
26986086 10.1016/j.ejmech.2016.03.008 Unchecked 8
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
22137340 10.1016/j.bmcl.2011.11.041 Estrogen receptor 2
17602496 10.1021/jf070389a Thrips obscuratus 2
15137830 10.1021/jf049631t Dermatophagoides pteronyssinus 2
15137830 10.1021/jf049631t Dermatophagoides farinae 2
17602496 10.1021/jf070389a Thrips tabaci 1
30594028 10.1016/j.ejmech.2018.11.026 B16-F10 1
- 10.1007/s00044-013-0484-9 Aspergillus niger 1
- 10.1007/s00044-013-0484-9 Pichia kudriavzevii 1
- 10.1007/s00044-013-0484-9 Micrococcus luteus 1
- 10.1007/s00044-013-0484-9 Candida albicans 1
- 10.1007/s00044-013-0484-9 Escherichia coli 1
14741268 10.1016/j.bmcl.2003.11.033 Tyrosinase 1
18598035 10.1021/jf800863t Frankliniella occidentalis 1
16290145 10.1016/j.bmcl.2005.10.040 4-aminobutyrate aminotransferase, mitochondrial 1
16290145 10.1016/j.bmcl.2005.10.040 Succinate-semialdehyde dehydrogenase, mitochondrial 1
15658857 10.1021/jm049536b Cytochrome P450 2A5 1
15658857 10.1021/jm049536b Cytochrome P450 2A6 1

Data from ChEMBL 36 via Core Engine