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Compound Detail

CHEMBL63860

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

Basic Information

ChEMBL ID CHEMBL63860
Phase Preclinical
Structure Type MOL
InChI Key WDFZXMUIFGGBQF-WDSKDSINSA-N
7
Targets
45
Activities
2
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

186.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H15BN2O3
MW 186.02

Activity Summary

IC50 38 meas. best 9.59
Ki 7 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 10.52 9.3725 0.0 4
Dipeptidyl peptidase 4
CHEMBL284
 IC50 9.59 7.2345 0.3 11
Dipeptidyl peptidase 9
CHEMBL4793
 Ki 9.28 9.28 0.5 1
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 8.7 8.7 2.0 1
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 8.55 6.5267 2.8 3
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 7.89 6.08 13.0 3
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 7.37 6.0 43.0 4
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 7.22 6.3567 60.0 3
Dipeptidyl peptidase 2
CHEMBL3976
 Ki 6.9 6.9 125.0 1
Unchecked
CHEMBL612545
 IC50 6.62 6.62 240.0 2
Prolyl endopeptidase
CHEMBL3202
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 0.03 nM 10.52 Inhibition of human placental DPP4 17458948
Dipeptidyl peptidase 4 IC50 = 0.26 nM 9.59 Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inh... -
Dipeptidyl peptidase 4 Ki = 0.27 nM 9.57 Inhibition of human placental DPP4 18783201
Dipeptidyl peptidase 4 IC50 = 0.46 nM 9.34 Inhibition of human DPP4 expressed in HEK293 cells using Ala-Pro-p-nitroanilide ... 22853995
Dipeptidyl peptidase 9 Ki = 0.53 nM 9.28 Inhibition of human recombinant DPP9 expressed in HEK293T cells 18783201
Dipeptidyl peptidase 4 IC50 = 0.54 nM 9.27 Inhibition of human placental DPP4 at pH 2 17458948
Dipeptidyl peptidase 4 IC50 = 1.0 nM 9.0 Inhibition of DDP4 at pH 2 preincubated for 10 mins 21388136
Dipeptidyl peptidase 4 Ki = 2.0 nM 8.7 Inhibition of DPP4 19217790
Dipeptidyl peptidase 8 Ki = 2.0 nM 8.7 Inhibition of human recombinant DPP8 expressed in HEK293T cells 18783201
Dipeptidyl peptidase 4 Ki = 2.0 nM 8.7 In vitro test for inhibitory activity against human dipeptidyl peptidase IV. -
Dipeptidyl peptidase 9 IC50 = 2.8 nM 8.55 Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide ... 22853995
Dipeptidyl peptidase 8 IC50 = 13.0 nM 7.89 Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide ... 22853995
Dipeptidyl peptidase 4 IC50 = 15.0 nM 7.82 In vitro for inhibition of Dipeptidylpeptidase IV. 8642568
Prolyl endopeptidase FAP IC50 = 43.0 nM 7.37 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Prolyl endopeptidase FAP IC50 = 43.0 nM 7.37 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Dipeptidyl peptidase 2 IC50 = 60.0 nM 7.22 Compound was tested in vitro for inhibition of Dipeptidylpeptidase II 8642568
Dipeptidyl peptidase 2 Ki = 125.0 nM 6.9 Inhibition of QPP 19217790
Unchecked IC50 = 240.0 nM 6.62 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Unchecked IC50 = 240.0 nM 6.62 EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... -
Dipeptidyl peptidase 4 IC50 = 500.0 nM 6.3 In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No.... -

Literature References

PubMed DOI Target Context # Activities
18783201 10.1021/jm800390n Dipeptidyl peptidase 9 9
17458948 10.1021/jm061321+ Dipeptidyl peptidase 4 4
18783201 10.1021/jm800390n Rattus norvegicus 3
21388136 10.1021/jm100972f Dipeptidyl peptidase 4 2
18783201 10.1021/jm800390n Dipeptidyl peptidase 4 2
18783201 10.1021/jm800390n Unchecked 2
18783201 10.1021/jm800390n Mus musculus 2
22853995 10.1016/j.bmcl.2012.07.033 Dipeptidyl peptidase 9 1
8642568 10.1021/jm950732f Dipeptidyl peptidase 4 1
22853995 10.1016/j.bmcl.2012.07.033 Dipeptidyl peptidase 8 1
22853995 10.1016/j.bmcl.2012.07.033 Dipeptidyl peptidase 4 1
19217790 10.1016/j.bmc.2009.01.061 Dipeptidyl peptidase 2 1
19217790 10.1016/j.bmc.2009.01.061 Dipeptidyl peptidase 4 1
18783201 10.1021/jm800390n ADMET 1
18783201 10.1021/jm800390n Dipeptidyl peptidase 8 1
- 10.1016/0960-894X(96)00190-4 ADMET 1
- 10.1016/0960-894X(96)00190-4 Dipeptidyl peptidase 4 1
8642568 10.1021/jm950732f Prolyl endopeptidase 1
8642568 10.1021/jm950732f Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine