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Compound Detail

CHEMBL145855

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NCCCCC(N)C(=O)N1CCC(OC(=O)c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145855
Phase Preclinical
Structure Type MOL
InChI Key AFEZJQWQIKOSCC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
0.90
ALogP
5
HBA
2
HBD
98.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N3O3
MW 319.41
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.11 4.11 78100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 2 IC50 = 78100.0 nM 4.11 Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II) 14584950

Literature References

PubMed DOI Target Context # Activities
14584950 10.1021/jm0308803 Dipeptidyl peptidase 4 2
14584950 10.1021/jm0308803 Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine