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Compound Detail

CHEMBL20866

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OB(O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20866
Phase Preclinical
Structure Type MOL
InChI Key QBLFZIBJXUQVRF-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

200.8
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6BBrO2
MW 200.83

Activity Summary

Ki 15 meas. best 5.44
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 Ki 5.44 5.44 3600.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.16 5.16 7000.0 1
Unchecked
CHEMBL612545
 Ki 5.02 4.84 9600.0 6
Subtilisin BL
CHEMBL4258
 Ki 5.0 4.76 10000.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 4.93 4.93 11700.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 4.8 4.8 15900.0 1
Subtilisin Carlsberg
CHEMBL4299
 Ki 4.64 4.64 23000.0 1
Beta-lactamase TEM
CHEMBL2065
 Ki 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase Ki = 3600.0 nM 5.44 Inhibitory activity against Escherichia coli AmpC beta-lactamase. 9804697
Carbonic anhydrase 2 Ki = 7000.0 nM 5.16 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 19375309
Unchecked Ki = 9600.0 nM 5.02 Inhibition of Cryptococcus neoformans recombinant Carbonic anhydrase 2 pre-incub... 19375309
Subtilisin BL Ki = 10000.0 nM 5.0 Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentu... -
Unchecked Ki = 10500.0 nM 4.98 Compound was evaluated for the inhibition of SBL-M222C-SEtNH3+ enzyme. -
Unchecked Ki = 11200.0 nM 4.95 Compound was evaluated for the inhibition of SBL-M222C-SMe enzyme. -
Carbonic anhydrase 1 Ki = 11700.0 nM 4.93 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 19375309
Unchecked Ki = 15600.0 nM 4.81 Compound was evaluated for the inhibition of SBL-M222C-SEtSO3- enzyme. -
Carbonic anhydrase Ki = 15900.0 nM 4.8 Inhibition of Candida albicans recombinant Carbonic anhydrase pre-incubated for ... 19375309
Subtilisin BL Ki = 23000.0 nM 4.64 Competitive inhibition of Subtilisin BL wild type enzyme from Bacillus lentus -
Subtilisin BL Ki = 23000.0 nM 4.64 Competitive inhibition of Subtilisin BL M222C-mutated enzyme from Bacillus lentu... -
Subtilisin Carlsberg Ki = 23000.0 nM 4.64 Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus -
Unchecked Ki = 23000.0 nM 4.64 Compound was evaluated for the inhibition of SBL-WT enzyme. -
Unchecked Ki = 23000.0 nM 4.64 Compound was evaluated for the inhibition of SBL-M222C enzyme. -
Beta-lactamase TEM Ki = 28000.0 nM 4.55 Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Es... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00467-2 Unchecked 5
- 10.1016/0960-894X(96)00466-0 Subtilisin BL 3
20594849 10.1016/j.bmcl.2010.06.039 Unchecked 2
- 10.1016/S0960-894X(01)80336-X Beta-lactamase TEM 1
- 10.1016/0960-894X(96)00466-0 Subtilisin Carlsberg 1
9804697 10.1021/jm980343w Beta-lactamase 1
19375309 10.1016/j.bmcl.2009.03.147 Carbonic anhydrase 1 1
19375309 10.1016/j.bmcl.2009.03.147 Carbonic anhydrase 2 1
19375309 10.1016/j.bmcl.2009.03.147 Unchecked 1
19375309 10.1016/j.bmcl.2009.03.147 Carbonic anhydrase 1
24499135 10.1021/jm401808n KB 1
24499135 10.1021/jm401808n Quinolone resistance protein NorA 1
24499135 10.1021/jm401808n Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine