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Compound Detail

CHEMBL2323140

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O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323140
Phase Preclinical
Structure Type MOL
InChI Key CRGUBQLNLWTCPK-JYLBPROKSA-N
9
Targets
12
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 1.47

Activity Summary

Ki 12 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.03 5.5867 940.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 5.26 5.26 5500.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.17 5.17 6800.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.17 5.17 6800.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.1 5.1 8000.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.09 5.09 8200.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.08 5.08 8400.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.08 5.08 8400.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 940.0 nM 6.03 Inhibition of Mycobacterium tuberculosis Rv3588c beta-carbonic anhydrase by stop... 23265903
Unchecked Ki = 4130.0 nM 5.38 Inhibition of Mycobacterium tuberculosis Rv3273 beta-carbonic anhydrase by stopp... 23265903
Unchecked Ki = 4500.0 nM 5.35 Inhibition of Mycobacterium tuberculosis Rv1284 beta-carbonic anhydrase by stopp... 23265903
Carbonic anhydrase 1 Ki = 5500.0 nM 5.26 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 2 Ki = 6800.0 nM 5.17 Inhibition of human carbonic anhydrase 2 by stopped flow assay 23265903
Carbonic anhydrase 12 Ki = 6800.0 nM 5.17 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 2 Ki = 6800.0 nM 5.17 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 5A, mitochondrial Ki = 8000.0 nM 5.1 Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 9 Ki = 8200.0 nM 5.09 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 4 Ki = 8400.0 nM 5.08 Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 3 Ki = 8400.0 nM 5.08 Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 7 Ki = 9300.0 nM 5.03 Inhibition of human carbonic anhydrase 7 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 3
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