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Compound Detail

CHEMBL1085597

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CCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085597
Phase Preclinical
Structure Type MOL
InChI Key GULFOOMFOLZGEA-GJZGRUSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
0.51
ALogP
6
HBA
1
HBD
106.0
PSA (Ų)
0.68
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 C19H30FN5O4
MW 411.48
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 63.0 nM 7.2 Inhibition of DPP4 20483603

Literature References

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

Data from ChEMBL 36 via Core Engine