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Compound Detail

CHEMBL21932

p-ANISIC ACID
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COc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21932
Name p-ANISIC ACID
Phase Preclinical
Structure Type MOL
InChI Key ZEYHEAKUIGZSGI-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

152.2
MW (Da)
1.39
ALogP
2
HBA
1
HBD
46.5
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 C8H8O3
MW 152.15
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.17

Activity Summary

IC50 6 meas.
Ki 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.0 7.41 9.9 2
Carbonic anhydrase 2
CHEMBL205
 Ki 5.09 5.09 8030.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.04 5.04 9060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 9.9 nM 8.0 Inhibition of Cryptococcus neoformans Can2 beta-carbonic anhydrase by stopped fl... 21402476
Unchecked Ki = 150.0 nM 6.82 Inhibition of Candida albicans Nce103 beta-carbonic anhydrase by stopped flow CO... 21402476
Carbonic anhydrase 2 Ki = 8030.0 nM 5.09 Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration... 21402476
Carbonic anhydrase 1 Ki = 9060.0 nM 5.04 Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration... 21402476

Literature References

PubMed DOI Target Context # Activities
21780738 10.1021/jf201611b Heterodera zeae 36
21402476 10.1016/j.bmcl.2011.02.057 Unchecked 4
1527790 10.1021/jm00096a014 ADMET 3
1527790 10.1021/jm00096a014 Rattus norvegicus 2
24268551 10.1016/j.bmcl.2013.10.066 Tyrosinase 2
21619045 10.1021/np100896w Unchecked 2
21619045 10.1021/np100896w Enoyl-acyl-carrier protein reductase 2
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
20189399 10.1016/j.bmc.2010.01.046 Unchecked 1
27507110 10.1016/j.bmc.2016.07.060 Tyrosinase 1
24268551 10.1016/j.bmcl.2013.10.066 NON-PROTEIN TARGET 1
21402476 10.1016/j.bmcl.2011.02.057 Carbonic anhydrase 2 1
21402476 10.1016/j.bmcl.2011.02.057 Carbonic anhydrase 1 1
20189399 10.1016/j.bmc.2010.01.046 ADMET 1
8667357 10.1021/jm950589q ADMET 1
17296300 10.1016/j.bmc.2007.01.044 UDP-3-O-acyl-N-acetylglucosamine deacetylase 1
15857133 10.1021/jm048980b No relevant target 1
3950915 10.1021/jm00153a009 Thiopurine S-methyltransferase 1
8411009 10.1021/jm00072a012 Unchecked 1
1527790 10.1021/jm00096a014 No relevant target 1

Data from ChEMBL 36 via Core Engine