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Compound Detail

CHEMBL1161632

BICARBONATE
🧪 Phase III
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🧪 Phase III

Basic Information

ChEMBL ID CHEMBL1161632
Name BICARBONATE
Phase Phase III
Structure Type MOL
InChI Key BVKZGUZCCUSVTD-UHFFFAOYSA-N

Known Names

Bicarbonate Bicarbonate ion Carbonic acid anion Hydrogen carbonate
5
Targets
73
Activities
1
Assay Types
0
PK Parameters
20
Publications
4
Known Names
6
Indications

Molecular Properties

62.0
MW (Da)
0.22
ALogP
1
HBA
2
HBD
57.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula CH2O3
MW 62.02
Aromatic Rings 0
Heavy Atoms 4
NP-Likeness 0.26

Indications

Pain Renal Insufficiency Renal Insufficiency, Chronic Cystic Fibrosis Prostatic Neoplasms Prostatic Neoplasms, Castration-Resistant

Activity Summary

Ki 73 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.07 5.07 8600.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 5.0 5.0 10000.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 2.26 1.555 5500000.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 1.92 1.87 12000000.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 1.14 1.105 73000000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 8600.0 nM 5.07 Inhibitory activity against human Carbonic anhydrase IX 15664814
Alpha carbonic anhydrase Ki = 10000.0 nM 5.0 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Carbonic anhydrase 13 Ki = 5500000.0 nM 2.26 Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherich... 15454240
Carbonic anhydrase 1 Ki = 12000000.0 nM 1.92 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 15000000.0 nM 1.82 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 2 Ki = 73000000.0 nM 1.14 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240
Carbonic anhydrase 2 Ki = 85000000.0 nM 1.07 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240
Carbonic anhydrase 13 Ki = 140000000.0 nM 0.85 Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherich... 15454240

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
27283786 10.1016/j.bmc.2016.05.029 Unchecked 8
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 4
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 4
23078755 10.1016/j.bmc.2012.09.047 Unchecked 3
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 2 2
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1 2
16621537 10.1016/j.bmcl.2006.03.078 Carbonic anhydrase 7 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 9 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 2 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 1 2
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 13 2
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase V 2
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 2 2
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 1 2
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 4 2
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2 2
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 1 2
21208801 10.1016/j.bmcl.2010.11.124 Alpha carbonic anhydrase 2

Data from ChEMBL 36 via Core Engine