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Compound Detail

CHEMBL1085579

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C[C@@H]1CCCN1C(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085579
Phase Preclinical
Structure Type MOL
InChI Key FIPUMARXDVGACY-RDBSUJKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
1.22
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27FN4O2
MW 338.43
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 32.0 nM 7.5 Inhibition of DPP4 20483603

Literature References

PubMed DOI Target Context # Activities
20483603 10.1016/j.bmcl.2010.04.124 Rattus norvegicus 2
20483603 10.1016/j.bmcl.2010.04.124 Dipeptidyl peptidase 4 2
20483603 10.1016/j.bmcl.2010.04.124 Dipeptidyl peptidase 9 1
20483603 10.1016/j.bmcl.2010.04.124 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine