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Compound Detail

CHEMBL494497

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

Basic Information

ChEMBL ID CHEMBL494497
Phase Preclinical
Structure Type MOL
InChI Key DMTPQYQQHYOTQM-BQBZGAKWSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

244.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H17BN2O5
MW 244.06

Activity Summary

IC50 16 meas. best 8.22
Ki 3 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.74 8.74 1.8 1
Dipeptidyl peptidase 9
CHEMBL4793
 Ki 8.59 8.59 2.6 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.22 6.5667 6.0 3
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 6.47 6.47 340.0 1
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 5.39 5.39 4100.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.92 4.92 12000.0 1
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 4.89 4.89 13000.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 1.8 nM 8.74 Inhibition of human placental DPP4 18783201
Dipeptidyl peptidase 9 Ki = 2.6 nM 8.59 Inhibition of human recombinant DPP9 expressed in HEK293T cells 18783201
Dipeptidyl peptidase 4 IC50 = 6.0 nM 8.22 Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inh... -
Dipeptidyl peptidase 8 Ki = 11.0 nM 7.96 Inhibition of human recombinant DPP8 expressed in HEK293T cells 18783201
Unchecked IC50 = 340.0 nM 6.47 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Dipeptidyl peptidase 4 IC50 = 1100.0 nM 5.96 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 4 IC50 = 3000.0 nM 5.52 Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inh... -
Prolyl endopeptidase FAP IC50 = 4100.0 nM 5.39 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 2 IC50 = 12000.0 nM 4.92 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 9 IC50 = 13000.0 nM 4.89 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -
Dipeptidyl peptidase 8 IC50 = 26000.0 nM 4.58 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -

Literature References

PubMed DOI Target Context # Activities
18783201 10.1021/jm800390n Unchecked 2
18783201 10.1021/jm800390n Dipeptidyl peptidase 4 1
18783201 10.1021/jm800390n Dipeptidyl peptidase 8 1
18783201 10.1021/jm800390n Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine