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Compound Detail

CHEMBL3350929

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N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(C(O)CO)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350929
Phase Preclinical
Structure Type MOL
InChI Key BUOKTADOTMIIFF-YMAVYUHTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
-0.26
ALogP
5
HBA
3
HBD
110.6
PSA (Ų)
0.66
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 C15H23N3O3
MW 293.37
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 1.05

Activity Summary

Ki 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 6.84 6.84 143.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 143.0 nM 6.84 In vitro inhibition constant against human Dipeptidyl peptidase IV 16033281

Literature References

PubMed DOI Target Context # Activities
16033281 10.1021/jm050261p Dipeptidyl peptidase 4 3

Data from ChEMBL 36 via Core Engine