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Compound Detail

CHEMBL387297

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C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C#N)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387297
Phase Preclinical
Structure Type MOL
InChI Key OZWDMNVFECDCCS-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
1.42
ALogP
6
HBA
1
HBD
96.0
PSA (Ų)
0.80
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 C21H24N6O
MW 376.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 3.0 nM 8.52 Inhibition of human DPP4 expressed in Caco-2 cells 17034148

Literature References

PubMed DOI Target Context # Activities
17034148 10.1021/jm060777o Dipeptidyl peptidase 4 1
17034148 10.1021/jm060777o Dipeptidyl peptidase 8 1
17034148 10.1021/jm060777o Dipeptidyl peptidase 9 1
17034148 10.1021/jm060777o Dipeptidyl peptidase 2 1
17034148 10.1021/jm060777o Prolyl endopeptidase 1
17034148 10.1021/jm060777o Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine