Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL25211

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25211
Phase Preclinical
Structure Type MOL
InChI Key IEFYZYNWWLPCJV-XEZPLFJOSA-N
5
Targets
10
Activities
2
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
2.28
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24F3N3O4S2
MW 467.54
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 7.66
Ki 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.66 7.66 22.0 3
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 6.03 6.03 930.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 5.96 5.95 1100.0 3
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 5.85 5.85 1400.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.55 5.55 2800.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
F 85.0 % Rattus norvegicus
T1/2 4.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 22.0 nM 7.66 Inhibitory activity against dipeptidylpeptidase IV. 14684294
Dipeptidyl peptidase 4 IC50 = 22.0 nM 7.66 Inhibitory activity against human Dipeptidylpeptidase IV 14980678
Dipeptidyl peptidase 4 IC50 = 22.0 nM 7.66 Inhibition of DPP4 21320777
Dipeptidyl peptidase 8 IC50 = 930.0 nM 6.03 Inhibition of DPP8 21320777
Dipeptidyl peptidase 2 IC50 = 1100.0 nM 5.96 Inhibitory activity against quiescent cell prolyl peptidase (QPP). 14684294
Dipeptidyl peptidase 2 IC50 = 1100.0 nM 5.96 Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzym... 14980678
Dipeptidyl peptidase 2 IC50 = 1180.0 nM 5.93 Inhibition of QPP 21320777
Dipeptidyl peptidase 9 IC50 = 1400.0 nM 5.85 Inhibition of DPP9 21320777
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 2800.0 nM 5.55 Binding affinity for Potassium channel HERG Kv11.1 14684294
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 2800.0 nM 5.55 Binding affinity towards human ERG potassium ion channel was determined 14980678

Literature References

PubMed DOI Target Context # Activities
14684294 10.1016/j.bmcl.2003.10.016 Rattus norvegicus 3
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 4 1
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 2 1
14684294 10.1016/j.bmcl.2003.10.016 Voltage-gated inwardly rectifying potassium channel KCNH2 1
15012982 10.1016/j.bmcl.2003.12.013 Unchecked 1
14980678 10.1016/j.bmcl.2003.12.040 Dipeptidyl peptidase 4 1
14980678 10.1016/j.bmcl.2003.12.040 Dipeptidyl peptidase 2 1
14980678 10.1016/j.bmcl.2003.12.040 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21320777 10.1016/j.bmcl.2010.12.060 Dipeptidyl peptidase 4 1
21320777 10.1016/j.bmcl.2010.12.060 Dipeptidyl peptidase 2 1
21320777 10.1016/j.bmcl.2010.12.060 Dipeptidyl peptidase 8 1
21320777 10.1016/j.bmcl.2010.12.060 Dipeptidyl peptidase 9 1
21320777 10.1016/j.bmcl.2010.12.060 Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine