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Compound Detail

CHEMBL1650446

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CCn1c(=O)cc(NCCN)n(Cc2ccccc2C#N)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650446
Phase Preclinical
Structure Type MOL
InChI Key XMLPEIMJNXFXFP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
0.32
ALogP
7
HBA
2
HBD
105.8
PSA (Ų)
0.80
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 C16H19N5O2
MW 313.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.57

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 17000.0 nM 4.77 Inhibition of human DPP4 21186796

Literature References

PubMed DOI Target Context # Activities
21186796 10.1021/jm101016w Liver microsomes 2
21186796 10.1021/jm101016w Dipeptidyl peptidase 8 1
21186796 10.1021/jm101016w Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine