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Compound Detail

CHEMBL456420

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N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456420
Phase Preclinical
Structure Type MOL
InChI Key IHOFNNLGWKRZBL-PYNWJHIZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
1.09
ALogP
6
HBA
2
HBD
115.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O
MW 334.38
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 9.89 9.89 0.1 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 9.77 9.77 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 0.13 nM 9.89 Inhibition of human DPP4 19217790
Dipeptidyl peptidase 4 IC50 = 0.17 nM 9.77 Inhibition of DPP4 in rat plasma 19217790

Literature References

PubMed DOI Target Context # Activities
19217790 10.1016/j.bmc.2009.01.061 Dipeptidyl peptidase 4 2

Data from ChEMBL 36 via Core Engine