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Compound Detail

CHEMBL228243

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N#Cc1ccc(CN(CC(N)=O)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228243
Phase Preclinical
Structure Type MOL
InChI Key GXTGXFQHWIBPPU-HOTGVXAUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
0.11
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.73
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 C18H23N5O2S
MW 373.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.86 7.86 13.9 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 7.78 7.78 16.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 13.9 nM 7.86 Inhibition of DPP4 in human plasma by fluorescence assay 17113301
Dipeptidyl peptidase 4 IC50 = 16.5 nM 7.78 Inhibition of DPP4 in rat plasma by fluorescence assay 17113301

Literature References

PubMed DOI Target Context # Activities
17113301 10.1016/j.bmc.2006.10.059 Dipeptidyl peptidase 4 2

Data from ChEMBL 36 via Core Engine