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Compound Detail

CHEMBL4636081

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cn(CC(=O)N(C)C)nn2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636081
Phase Preclinical
Structure Type MOL
InChI Key IIFSZTYPOUVNNZ-OAHLLOKOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
-1.31
ALogP
10
HBA
1
HBD
124.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N8O3
MW 428.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.50

Activity Summary

IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.54 7.54 28.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 28.62 nM 7.54 Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate preincubated... 32008883
Dipeptidyl peptidase 4 IC50 = 28.62 nM 7.54 Inhibition of human recombinant DPP-4 using (H-Gly-Pro-AMC as substrate 34428715

Literature References

PubMed DOI Target Context # Activities
34428715 10.1016/j.bmc.2021.116354 Unchecked 2
34428715 10.1016/j.bmc.2021.116354 Mus musculus 2
32008883 10.1016/j.bmc.2019.115263 Mus musculus 1
32008883 10.1016/j.bmc.2019.115263 Dipeptidyl peptidase 4 1
34428715 10.1016/j.bmc.2021.116354 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine