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Compound Detail

CHEMBL20726

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OB(O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20726
Phase Preclinical
Structure Type MOL
InChI Key QNEGDGPAXKYZHZ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

190.8
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H5BCl2O2
MW 190.82

Activity Summary

Ki 10 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.42 5.044 3800.0 5
Subtilisin BL
CHEMBL4258
 Ki 5.1 4.9633 8000.0 3
Subtilisin Carlsberg
CHEMBL4299
 Ki 5.0 5.0 10000.0 1
Beta-lactamase TEM
CHEMBL2065
 Ki 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3800.0 nM 5.42 Compound was evaluated for the inhibition of SBL-M222C-SMe enzyme. -
Subtilisin BL Ki = 8000.0 nM 5.1 Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentu... -
Unchecked Ki = 8900.0 nM 5.05 Compound was evaluated for the inhibition of SBL-M222C-SEtNH3+ enzyme. -
Subtilisin BL Ki = 9200.0 nM 5.04 Competitive inhibition of Subtilisin BL wild type enzyme from Bacillus lentus -
Unchecked Ki = 9200.0 nM 5.04 Compound was evaluated for the inhibition of SBL-WT enzyme. -
Subtilisin Carlsberg Ki = 10000.0 nM 5.0 Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus -
Unchecked Ki = 11000.0 nM 4.96 Compound was evaluated for the inhibition of SBL-M222C-SEtSO3- enzyme. -
Subtilisin BL Ki = 18000.0 nM 4.75 Competitive inhibition of Subtilisin BL M222C-mutated enzyme from Bacillus lentu... -
Unchecked Ki = 18000.0 nM 4.75 Compound was evaluated for the inhibition of SBL-M222C enzyme. -
Beta-lactamase TEM Ki = 94000.0 nM 4.03 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
- 10.1016/S0960-894X(01)80336-X Beta-lactamase TEM 1
11266183 10.1016/s0960-894x(01)00056-7 Prostaglandin E2 receptor EP3 subtype 1
- 10.1016/0960-894X(96)00466-0 Subtilisin Carlsberg 1

Data from ChEMBL 36 via Core Engine