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Compound Detail

CHEMBL53566

TYROSOL
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OCCc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53566
Name TYROSOL
Phase Preclinical
Structure Type MOL
InChI Key YCCILVSKPBXVIP-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

138.2
MW (Da)
0.93
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.64
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 C8H10O2
MW 138.17
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.81

Activity Summary

Ki 6 meas. best 6.07
IC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.07 6.07 850.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 5.97 5.97 1080.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.96 5.96 1100.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.17 5.17 6680.0 1
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7500.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.06 5.06 8700.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-carbonic anhydrase 1 Ki = 850.0 nM 6.07 Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydr... 21332115
Carbonic anhydrase 2 Ki = 1080.0 nM 5.97 Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase a... 21332115
Carbonic anhydrase Ki = 1100.0 nM 5.96 Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after ... 21332115
Replicase polyprotein 1ab IC50 = 6680.0 nM 5.17 Inhibition of SARS-CoV-2 papain-like protease using ISG15-Rh as substrate 35620927
Unchecked IC50 = 7500.0 nM 5.12 Inhibition of NADPH oxidase in Homo sapiens (human) HUVEC cells -
Carbonic anhydrase 2 Ki = 8700.0 nM 5.06 Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stop... 21332115
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 12100.0 nM 4.92 Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydr... 21332115

Literature References

PubMed DOI Target Context # Activities
21332115 10.1021/jm1013242 Unchecked 8
25913862 10.1016/j.bmc.2015.04.016 Tyrosinase 7
27155468 10.1016/j.ejmech.2016.04.047 NON-PROTEIN TARGET 5
19962903 10.1016/j.bmc.2009.11.021 Unchecked 4
23403296 10.1016/j.bmc.2012.12.050 MDA-MB-231 3
33479614 10.1039/c9md00451c BDNF/NT-3 growth factors receptor 3
23403296 10.1016/j.bmc.2012.12.050 MCF-10A 2
34126286 10.1016/j.bmc.2021.116249 PC-3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27258622 10.1016/j.ejmech.2016.04.043 MDA-MB-231 2
27155468 10.1016/j.ejmech.2016.04.047 Unchecked 2
34126286 10.1016/j.bmc.2021.116249 PANC-1 2
21332115 10.1021/jm1013242 Beta-carbonic anhydrase 1 2
21332115 10.1021/jm1013242 Carbonic anhydrase 2 2
19943625 10.1021/np900483g Radical scavenging activity 1
21332115 10.1021/jm1013242 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
19943625 10.1021/np900483g NON-PROTEIN TARGET 1
35724567 10.1016/j.ejmech.2022.114513 Serratia marcescens 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 5A, mitochondrial 1
18636777 10.1021/np800192f Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine