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Compound Detail

CHEMBL2323139

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O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323139
Phase Preclinical
Structure Type MOL
InChI Key AKXOYOOJKIDBRC-IKFDLSNFSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
-0.79
ALogP
7
HBA
5
HBD
127.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20O7
MW 324.33
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.44

Activity Summary

Ki 13 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.29 5.9067 510.0 3
Carbonic anhydrase 2
CHEMBL205
 Ki 5.51 5.51 3100.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.47 5.47 3400.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.44 5.44 3600.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.09 5.09 8100.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.08 5.08 8400.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.07 5.07 8600.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.05 5.05 9000.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.04 5.04 9200.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 510.0 nM 6.29 Inhibition of Mycobacterium tuberculosis Rv3588c beta-carbonic anhydrase by stop... 23265903
Unchecked Ki = 1160.0 nM 5.94 Inhibition of Mycobacterium tuberculosis Rv1284 beta-carbonic anhydrase by stopp... 23265903
Carbonic anhydrase 2 Ki = 3100.0 nM 5.51 Inhibition of human carbonic anhydrase 2 by stopped flow assay 23265903
Carbonic anhydrase 2 Ki = 3100.0 nM 5.51 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 23010455
Unchecked Ki = 3250.0 nM 5.49 Inhibition of Mycobacterium tuberculosis Rv3273 beta-carbonic anhydrase by stopp... 23265903
Carbonic anhydrase 5A, mitochondrial Ki = 3400.0 nM 5.47 Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 1 Ki = 3600.0 nM 5.44 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 6 Ki = 8100.0 nM 5.09 Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 12 Ki = 8400.0 nM 5.08 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 13 Ki = 8600.0 nM 5.07 Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 7 Ki = 9000.0 nM 5.05 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 9 Ki = 9200.0 nM 5.04 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 4 Ki = 9200.0 nM 5.04 Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by CO2 hydrati... 23010455

Literature References

PubMed DOI Target Context # Activities
23265903 10.1016/j.bmcl.2012.11.085 Mycobacterium tuberculosis 4
23265903 10.1016/j.bmcl.2012.11.085 Unchecked 3
23265903 10.1016/j.bmcl.2012.11.085 Carbonic anhydrase 2 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 14 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 13 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 12 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 9 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 7 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 6 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 5B, mitochondrial 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 5A, mitochondrial 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 4 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 3 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 2 1
23010455 10.1016/j.bmc.2012.09.002 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine