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Compound Detail

CHEMBL1231461

BROMIDE
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Basic Information

ChEMBL ID CHEMBL1231461
Name BROMIDE
Phase Preclinical
Structure Type MOL
InChI Key CPELXLSAUQHCOX-UHFFFAOYSA-N
5
Targets
43
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

80.9
MW (Da)
0.58
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula HBr
MW 80.91
Aromatic Rings 0
Heavy Atoms 1

Activity Summary

Ki 43 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 5.01 5.01 9700.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.05 4.05 90000.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 2.4 2.4 4000000.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 1.35 1.35 45000000.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 1.2 1.2 63000000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha carbonic anhydrase Ki = 9700.0 nM 5.01 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Carbonic anhydrase 4 Ki = 90000.0 nM 4.05 Inhibition constant of anion against human carbonic anhydrase isozyme hCA IV 15501038
Carbonic anhydrase 1 Ki = 4000000.0 nM 2.4 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 13 Ki = 45000000.0 nM 1.35 Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherich... 15454240
Carbonic anhydrase 2 Ki = 63000000.0 nM 1.2 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240

Literature References

PubMed DOI Target Context # Activities
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
25998503 10.1016/j.bmcl.2015.05.001 Unchecked 3
23078755 10.1016/j.bmc.2012.09.047 Unchecked 3
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 1
21208801 10.1016/j.bmcl.2010.11.124 Alpha carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 2 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1 1
16621537 10.1016/j.bmcl.2006.03.078 Carbonic anhydrase 7 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 9 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase V 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 1 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 1 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 13 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase V 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 2 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 1 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine