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Compound Detail

CHEMBL1085305

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COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085305
Phase Preclinical
Structure Type MOL
InChI Key VQNOMKDKYPNXAG-ZFWWWQNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
1.86
ALogP
6
HBA
2
HBD
103.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27FN4O4
MW 406.46
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 27.0 nM 7.57 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