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Compound Detail

CHEMBL424854

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COc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424854
Phase Preclinical
Structure Type MOL
InChI Key XDQQWXJAAYYRMM-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
1.08
ALogP
6
HBA
1
HBD
94.9
PSA (Ų)
0.69
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 C21H28N4O4
MW 400.48
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.19 6.19 651.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 5.48 5.48 3340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 651.0 nM 6.19 Inhibitory activity against DPP4 16392822
Dipeptidyl peptidase 8 IC50 = 3340.0 nM 5.48 Inhibitory activity against DPP8 16392822

Literature References

PubMed DOI Target Context # Activities
16392822 10.1021/jm0507781 Dipeptidyl peptidase 4 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 8 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine