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Compound Detail

CHEMBL3616905

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CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616905
Phase Preclinical
Structure Type MOL
InChI Key GYXICOZOUBFEBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
0.25
ALogP
9
HBA
1
HBD
100.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O2
MW 417.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 340.0 nM 6.47 Binding affinity to DPP4 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00167B Prolyl endopeptidase FAP 1
- 10.1039/C4MD00167B Dipeptidyl peptidase 4 1
- 10.1039/C4MD00167B Prolyl endopeptidase 1
- 10.1039/C4MD00167B Dipeptidyl peptidase 9 1
- 10.1039/C4MD00167B Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine