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Compound Detail

CHEMBL384985

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COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384985
Phase Preclinical
Structure Type MOL
InChI Key ZTUSJFLWBNPCAB-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.91
ALogP
5
HBA
2
HBD
94.5
PSA (Ų)
0.78
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 C19H26N4O3
MW 358.44
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.6 6.6 253.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 253.0 nM 6.6 In vitro inhibition of DPP-4 17194587

Literature References

PubMed DOI Target Context # Activities
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