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Compound Detail

CHEMBL391466

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O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391466
Phase Preclinical
Structure Type MOL
InChI Key ZHJLERMYNKCYGH-IRXDYDNUSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
0.98
ALogP
7
HBA
1
HBD
82.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N5O3S
MW 391.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.8 8.8 1.6 3
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 8.66 8.66 2.2 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 7.92 7.915 12.0 2
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 7.52 7.52 30.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1.6 nM 8.8 Inhibition of DPP4 in human plasma by fluorescence assay 17317162
Dipeptidyl peptidase 4 IC50 = 1.6 nM 8.8 Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorom... 22824762
Dipeptidyl peptidase 4 IC50 = 1.6 nM 8.8 Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins ... 22959556
Dipeptidyl peptidase 4 IC50 = 2.2 nM 8.66 Inhibition of DPP4 in rat plasma by fluorescence assay 17317162
Dipeptidyl peptidase 8 IC50 = 12.0 nM 7.92 Inhibition of human DPP8 using GLY-Pro-MCA as substrate after 30 mins by cell-ba... 22959556
Dipeptidyl peptidase 8 IC50 = 12.2 nM 7.91 Inhibition of human recombinant DPP8 using Gly-Pro-MCA as substrate after 30 min... 22824762
Dipeptidyl peptidase 9 IC50 = 30.2 nM 7.52 Inhibition of human recombinant DPP9 using Gly-Pro-MCA as substrate after 30 min... 22824762
Dipeptidyl peptidase 9 IC50 = 30.0 nM 7.52 Inhibition of human DPP9 using GLY-Pro-MCA as substrate after 30 mins by cell-ba... 22959556

Literature References

PubMed DOI Target Context # Activities
17317162 10.1016/j.bmcl.2007.01.110 Dipeptidyl peptidase 4 2
22824762 10.1016/j.bmc.2012.06.033 Unchecked 2
22959556 10.1016/j.bmc.2012.08.012 Unchecked 2
22824762 10.1016/j.bmc.2012.06.033 Dipeptidyl peptidase 4 1
22824762 10.1016/j.bmc.2012.06.033 Dipeptidyl peptidase 8 1
22824762 10.1016/j.bmc.2012.06.033 Dipeptidyl peptidase 9 1
22959556 10.1016/j.bmc.2012.08.012 Dipeptidyl peptidase 4 1
22959556 10.1016/j.bmc.2012.08.012 Dipeptidyl peptidase 8 1
22959556 10.1016/j.bmc.2012.08.012 Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine