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Compound Detail

CHEMBL5283810

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

Basic Information

ChEMBL ID CHEMBL5283810
Phase Preclinical
Structure Type MOL
InChI Key FSWUNDXNKVPNDC-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
-0.92
ALogP
10
HBA
2
HBD
141.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N7O4
MW 415.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.91 7.91 12.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 12.45 nM 7.91 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 Dipeptidyl peptidase 4 1
34428715 10.1016/j.bmc.2021.116354 Mus musculus 1

Data from ChEMBL 36 via Core Engine