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Compound Detail

CHEMBL3686733

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C[C@H](N)C(=S)N1CCC[C@H]1B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3686733
Phase Preclinical
Structure Type MOL
InChI Key ZEMFLZQUUHJMGT-WDSKDSINSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

202.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H15BN2O2S
MW 202.09

Activity Summary

IC50 16 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 9.46 6.9533 0.3 3
Dipeptidyl peptidase 8/9
CHEMBL3885564
 IC50 6.87 6.87 135.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 6.36 6.36 440.0 1
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 5.55 5.55 2800.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 0.35 nM 9.46 Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inh... -
Dipeptidyl peptidase 8/9 IC50 = 135.0 nM 6.87 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Dipeptidyl peptidase 4 IC50 = 200.0 nM 6.7 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 2 IC50 = 200.0 nM 6.7 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Unchecked IC50 = 440.0 nM 6.36 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Dipeptidyl peptidase 9 IC50 = 2800.0 nM 5.55 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 8 IC50 = 4900.0 nM 5.31 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 4 IC50 = 20000.0 nM 4.7 Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inh... -

Data from ChEMBL 36 via Core Engine