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Compound Detail

CHEMBL1772

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O=C(O)Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1772
Phase Preclinical
Structure Type MOL
InChI Key XQXPVVBIMDBYFF-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

152.2
MW (Da)
1.02
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.66
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 0.37

Activity Summary

Ki 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.05 6.05 900.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.99 5.99 1020.0 1
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 Ki 5.7 5.68 1995.3 2
Carbonic anhydrase 2
CHEMBL205
 Ki 4.99 4.99 10300.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 4.97 4.97 10800.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 4.94 4.94 11400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 900.0 nM 6.05 Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase a... 21332115
Carbonic anhydrase Ki = 1020.0 nM 5.99 Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after ... 21332115
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 1995.26 nM 5.7 Inhibition of [3H]NCS-382 binding to CaMK2alpha (unknown origin) 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 2200.0 nM 5.66 Inhibition of [3H]NCS-382 binding to CaMK2alpha (unknown origin) 35500061
Carbonic anhydrase 2 Ki = 10300.0 nM 4.99 Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stop... 21332115
Beta-carbonic anhydrase 1 Ki = 10800.0 nM 4.97 Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydr... 21332115
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 11400.0 nM 4.94 Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydr... 21332115

Literature References

PubMed DOI Target Context # Activities
21332115 10.1021/jm1013242 Unchecked 8
19962903 10.1016/j.bmc.2009.11.021 Unchecked 4
37487307 10.1016/j.ejmech.2023.115672 Mushroom tyrosinase 2
35500061 10.1021/acs.jmedchem.1c02177 Calcium/calmodulin-dependent protein kinase type II subunit alpha 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21332115 10.1021/jm1013242 Carbonic anhydrase 2 2
21332115 10.1021/jm1013242 Carbonic anhydrase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
28602669 10.1016/j.bmc.2017.04.049 Mushroom tyrosinase 1
24610996 10.1007/s00044-013-0829-4 Prothrombin 1
11967025 10.1046/j.1523-1755.2002.00318.x Organic anion transporter 3 1
21332115 10.1021/jm1013242 Carbonic anhydrase 1
21332115 10.1021/jm1013242 Beta-carbonic anhydrase 1 1
21332115 10.1021/jm1013242 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 1 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 2 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 5A, mitochondrial 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 5B, mitochondrial 1

Data from ChEMBL 36 via Core Engine