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Compound Detail

CHEMBL365322

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

Basic Information

ChEMBL ID CHEMBL365322
Phase Preclinical
Structure Type MOL
InChI Key SHQGMGKBRGBIGM-WDSKDSINSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

188.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H17BN2O3
MW 188.04

Activity Summary

IC50 7 meas. best 9.05
Ki 3 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 9.05 8.52 0.9 3
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.41 8.41 3.9 1
Dipeptidyl peptidase 9
CHEMBL4793
 Ki 7.3 7.3 50.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 7.02 7.02 96.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 6.8 6.8 160.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 6.17 6.17 670.0 1
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 5.5 5.5 3200.0 1
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 0.89 nM 9.05 Inhibitory concentration against human dipeptidylpeptidase 4 16084722
Dipeptidyl peptidase 4 IC50 = 3.5 nM 8.46 Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inh... -
Dipeptidyl peptidase 4 Ki = 3.9 nM 8.41 Inhibition of human placental DPP4 18783201
Dipeptidyl peptidase 4 IC50 = 9.0 nM 8.05 Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inh... -
Dipeptidyl peptidase 9 Ki = 50.0 nM 7.3 Inhibition of human recombinant DPP9 expressed in HEK293T cells 18783201
Dipeptidyl peptidase 8 Ki = 96.0 nM 7.02 Inhibition of human recombinant DPP8 expressed in HEK293T cells 18783201
Dipeptidyl peptidase 2 IC50 = 160.0 nM 6.8 Inhibitory concentration against human dipeptidylpeptidase 7 16084722
Dipeptidyl peptidase 8 IC50 = 670.0 nM 6.17 Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incu... 16084722
Dipeptidyl peptidase 9 IC50 = 3200.0 nM 5.5 Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incu... 16084722
Prolyl endopeptidase FAP IC50 = 22000.0 nM 4.66 Inhibitory concentration against human fibroblast activation protein alpha 16084722

Literature References

PubMed DOI Target Context # Activities
18783201 10.1021/jm800390n Unchecked 2
16084722 10.1016/j.bmcl.2005.06.076 Dipeptidyl peptidase 2 1
16084722 10.1016/j.bmcl.2005.06.076 Dipeptidyl peptidase 4 1
16084722 10.1016/j.bmcl.2005.06.076 Prolyl endopeptidase FAP 1
16084722 10.1016/j.bmcl.2005.06.076 Dipeptidyl peptidase 8 1
16084722 10.1016/j.bmcl.2005.06.076 Dipeptidyl peptidase 9 1
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