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Compound Detail

CHEMBL2323137

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CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323137
Phase Preclinical
Structure Type MOL
InChI Key BVSYFLLFDCLRSV-WHYFJZPVSA-N
12
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
1.49
ALogP
11
HBA
1
HBD
151.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28O11
MW 492.48
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.24

Activity Summary

Ki 15 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.94 5.4033 1150.0 3
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.64 5.64 2300.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.54 5.54 2900.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.38 5.38 4200.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.28 5.28 5200.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.26 5.26 5500.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.24 5.24 5800.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.17 5.17 6700.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.17 5.17 6700.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.1 5.1 7900.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.03 5.03 9300.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 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 = 1150.0 nM 5.94 Inhibition of Mycobacterium tuberculosis Rv3588c beta-carbonic anhydrase by stop... 23265903
Carbonic anhydrase 14 Ki = 2300.0 nM 5.64 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 9 Ki = 2900.0 nM 5.54 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 12 Ki = 4200.0 nM 5.38 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 23010455
Unchecked Ki = 4500.0 nM 5.35 Inhibition of Mycobacterium tuberculosis Rv1284 beta-carbonic anhydrase by stopp... 23265903
Carbonic anhydrase 5B, mitochondrial Ki = 5200.0 nM 5.28 Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 2 Ki = 5500.0 nM 5.26 Inhibition of human carbonic anhydrase 2 by stopped flow assay 23265903
Carbonic anhydrase 2 Ki = 5500.0 nM 5.26 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 7 Ki = 5800.0 nM 5.24 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 13 Ki = 6700.0 nM 5.17 Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 4 Ki = 6700.0 nM 5.17 Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 6 Ki = 7900.0 nM 5.1 Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydrati... 23010455
Carbonic anhydrase 5A, mitochondrial Ki = 9300.0 nM 5.03 Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by CO2 hydrat... 23010455
Carbonic anhydrase 1 Ki = 9300.0 nM 5.03 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 23010455
Unchecked Ki = 12000.0 nM 4.92 Inhibition of Mycobacterium tuberculosis Rv3273 beta-carbonic anhydrase by stopp... 23265903

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