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Compound Detail

CHEMBL202711

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CC(C)(CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202711
Phase Preclinical
Structure Type MOL
InChI Key GAALJUPHNLYJNQ-KRWDZBQOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.31
ALogP
4
HBA
2
HBD
85.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O2
MW 370.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.96 5.96 1108.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1108.0 nM 5.96 Inhibitory activity against DPP4 16392822
Dipeptidyl peptidase 4 IC50 = 1108.0 nM 5.96 In vitro inhibition of DPP-4 17194587

Literature References

PubMed DOI Target Context # Activities
16392822 10.1021/jm0507781 Dipeptidyl peptidase 4 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 8 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 2 1
17194587 10.1016/j.bmcl.2006.12.019 Dipeptidyl peptidase 4 1
17194587 10.1016/j.bmcl.2006.12.019 Dipeptidyl peptidase 2 1
17194587 10.1016/j.bmcl.2006.12.019 Dipeptidyl peptidase 8 1
17194587 10.1016/j.bmcl.2006.12.019 Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine