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Compound Detail

CHEMBL5273881

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COC1C[C@@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1

Basic Information

ChEMBL ID CHEMBL5273881
Phase Preclinical
Structure Type MOL
InChI Key DGFODDFZJTVDBE-UZSCSNNJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
1.29
ALogP
4
HBA
1
HBD
65.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25N3O2
MW 291.39
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 8.0 nM 8.1 Inhibition of DPP-4 (unknown origin) 34428715

Literature References

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

Data from ChEMBL 36 via Core Engine