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Compound Detail

CHEMBL98408

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CC[C@H](C)[C@H](N)C(=O)N1CCSC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98408
Phase Preclinical
Structure Type MOL
InChI Key WCRLBFHWFPELKW-YUMQZZPRSA-N
6
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
0.89
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H18N2OS
MW 202.32
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.66

Activity Summary

IC50 24 meas. best 6.44
Ki 6 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 6.9 6.9 126.0 4
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 6.44 5.77 364.0 6
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.38 6.0025 420.0 8
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 5.8 5.49 1600.0 2
Dipeptidyl peptidase 9
CHEMBL4295538
 IC50 5.18 5.18 6600.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 Ki 5.09 5.09 8170.0 2
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.82 4.4 15000.0 6
Dipeptidyl peptidase IV
CHEMBL4295559
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 126.0 nM 6.9 Inhibition of Dipeptidyl Peptidase IV 12270155
Dipeptidyl peptidase 4 Ki = 126.0 nM 6.9 Inhibitory activity of compound against Dipeptidylpeptidase IV (DPP IV) 14584950
Dipeptidyl peptidase 4 Ki = 126.0 nM 6.9 Binding affinity for dipeptidylpeptidase IV 15293982
Dipeptidyl peptidase 4 Ki = 126.0 nM 6.9 Inhibition of DPP4 (unknown origin) 24099035
Dipeptidyl peptidase 8 IC50 = 364.0 nM 6.44 Inhibitory concentration against Dipeptidylpeptidase 8 15927466
Dipeptidyl peptidase 8 IC50 = 364.0 nM 6.44 Inhibitory concentration against dipeptidylpeptidase 8 15664838
Dipeptidyl peptidase 4 IC50 = 420.0 nM 6.38 Inhibition of DPP4 19217790
Dipeptidyl peptidase 4 IC50 = 420.0 nM 6.38 Inhibitory concentration against dipeptidylpeptidase IV was determined 15863311
Dipeptidyl peptidase 4 IC50 = 420.0 nM 6.38 Inhibitory activity against dipeptidylpeptidase IV. 14684294
Dipeptidyl peptidase 9 IC50 = 1600.0 nM 5.8 Inhibitory concentration against dipeptidylpeptidase 9 was determined 15863311
Dipeptidyl peptidase 4 IC50 = 1660.0 nM 5.78 Inhibitory concentration against dipeptidylpeptidase IV 15664838
Dipeptidyl peptidase 4 IC50 = 1660.0 nM 5.78 Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV] 15927466
Dipeptidyl peptidase 4 IC50 = 1660.0 nM 5.78 Inhibitory activity against DPP4 16392822
Dipeptidyl peptidase 4 IC50 = 1700.0 nM 5.77 Inhibition of DPP4 18556199
Dipeptidyl peptidase 4 IC50 = 1700.0 nM 5.77 Inhibition of human DPP4 28826083
Dipeptidyl peptidase 8 IC50 = 2170.0 nM 5.66 Inhibitory concentration against dipeptidylpeptidase 8 was determined 15863311
Dipeptidyl peptidase 8 IC50 = 2283.0 nM 5.64 Inhibitory activity against DPP8 16392822
Dipeptidyl peptidase 8 IC50 = 6000.0 nM 5.22 Inhibition of DPP8 18556199
Dipeptidyl peptidase 8 IC50 = 6000.0 nM 5.22 Inhibition of DPP8 (unknown origin) 28826083
Dipeptidyl peptidase 9 IC50 = 6600.0 nM 5.18 Inhibition of DPP9 18556199

Literature References

PubMed DOI Target Context # Activities
18783201 10.1021/jm800390n Dipeptidyl peptidase 9 2
18783201 10.1021/jm800390n Rattus norvegicus 2
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase IV 2
14584950 10.1021/jm0308803 Dipeptidyl peptidase 4 2
15293982 10.1021/jm030628v Dipeptidyl peptidase 4 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 8 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 4 1
15863311 10.1016/j.bmcl.2005.03.055 Dipeptidyl peptidase 8 1
15863311 10.1016/j.bmcl.2005.03.055 Dipeptidyl peptidase 4 1
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 2 1
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 8 1
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 4 1
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase 2 1
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase 2 1
15664838 10.1016/j.bmcl.2004.11.023 Dipeptidyl peptidase 8 1
15664838 10.1016/j.bmcl.2004.11.023 Dipeptidyl peptidase 4 1
14584950 10.1021/jm0308803 Dipeptidyl peptidase 2 1
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 2 1
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 4 1
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase II and dipeptidyl peptidase IV (DPP2 and DPP4) 1

Data from ChEMBL 36 via Core Engine