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Compound Detail

CHEMBL387050

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O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387050
Phase Preclinical
Structure Type MOL
InChI Key SJCJCRMVAKSLPL-LBPRGKRZSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

288.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17BN2O4
MW 288.11

Activity Summary

IC50 6 meas. best 8.14
Ki 3 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 Ki 8.55 8.55 2.8 1
Prolyl endopeptidase
CHEMBL3202
 IC50 8.14 8.14 7.2 1
Prolyl endopeptidase FAP
CHEMBL4683
 Ki 8.12 8.12 7.5 1
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 7.03 6.975 93.0 2
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 5.19 5.19 6500.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.1 5.1 8000.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 4.96 4.96 11000.0 1
Dipeptidyl peptidase 4
CHEMBL284
 Ki 4.64 4.64 22700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase Ki = 2.8 nM 8.55 Inhibitory constant against POP 17174090
Prolyl endopeptidase IC50 = 7.2 nM 8.14 Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mi... 23594271
Prolyl endopeptidase FAP Ki = 7.5 nM 8.12 Inhibitory constant against FAP 17174090
Prolyl endopeptidase FAP IC50 = 93.0 nM 7.03 Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 min... 23594271
Prolyl endopeptidase FAP IC50 = 120.0 nM 6.92 Inhibition of human recombinant FAP expressed in Hi5 insect cells 20718420
Dipeptidyl peptidase 9 IC50 = 6500.0 nM 5.19 Inhibition of human recombinant His-tagged DPP9 expressed in insect cells 20718420
Dipeptidyl peptidase 4 IC50 = 8000.0 nM 5.1 Inhibition of human recombinant His-tagged DPP4 expressed in insect cells 20718420
Dipeptidyl peptidase 8 IC50 = 11000.0 nM 4.96 Inhibition of human recombinant His-tagged DPP8 expressed in insect cells 20718420
Dipeptidyl peptidase 4 Ki = 22700.0 nM 4.64 Inhibition constant against DPP-4 17174090

Literature References

PubMed DOI Target Context # Activities
23594271 10.1021/jm400351a Unchecked 2
17174090 10.1016/j.bmcl.2006.11.072 Dipeptidyl peptidase 4 1
17174090 10.1016/j.bmcl.2006.11.072 Prolyl endopeptidase 1
17174090 10.1016/j.bmcl.2006.11.072 Prolyl endopeptidase FAP 1
20718420 10.1021/jm1002556 Prolyl endopeptidase FAP 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 8 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 9 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 2 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 4 1
23594271 10.1021/jm400351a Prolyl endopeptidase 1
23594271 10.1021/jm400351a Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine