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Compound Detail

CHEMBL5957037

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N[C@H](C(=O)N1CCC[C@H]1B(O)O)C12CC3CC(CC(O)(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5957037
Phase Preclinical
Structure Type MOL
InChI Key HWGXPSSTOGXRHA-IFBOUJPISA-N
8
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

322.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27BN2O4
MW 322.21

Activity Summary

IC50 21 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Presequence protease, mitochondrial
CHEMBL3124731
 IC50 7.31 7.31 49.0 1
Unchecked
CHEMBL612545
 IC50 7.31 5.81 49.0 2
Dipeptidyl peptidase 8/9
CHEMBL3885564
 IC50 5.92 5.92 1200.0 2
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 5.16 5.16 7000.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.14 5.14 7200.0 1
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 5.05 5.05 9000.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 5.0 5.0 10000.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 49.0 nM 7.31 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Presequence protease, mitochondrial IC50 = 49.0 nM 7.31 In Vitro Inhibition Assay: Materials: Enzymes Recombinant human DPPIV (R&D Syste... -
Dipeptidyl peptidase 8/9 IC50 = 1200.0 nM 5.92 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Dipeptidyl peptidase 8/9 IC50 = 1200.0 nM 5.92 In Vitro Inhibition Assay: Materials: Enzymes Recombinant human DPPIV (R&D Syste... -
Dipeptidyl peptidase 9 IC50 = 7000.0 nM 5.16 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 4 IC50 = 7200.0 nM 5.14 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Prolyl endopeptidase FAP IC50 = 9000.0 nM 5.05 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 8 IC50 = 10000.0 nM 5.0 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Unchecked IC50 = 49000.0 nM 4.31 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 2 IC50 = 81000.0 nM 4.09 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -

Data from ChEMBL 36 via Core Engine