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Compound Detail

CHEMBL3084939

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N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(F)c(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084939
Phase Preclinical
Structure Type MOL
InChI Key DRQXWCARABZCPQ-MKBNYLNASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.51
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.73
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 C18H24F2N4O2S
MW 398.48
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.46 7.46 35.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 35.0 nM 7.46 Inhibitory activity against dipeptidylpeptidase IV. 14684294
Dipeptidyl peptidase 2 IC50 = 380.0 nM 6.42 Inhibitory activity against quiescent cell prolyl peptidase (QPP). 14684294

Literature References

PubMed DOI Target Context # Activities
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 4 1
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine