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Compound Detail

CHEMBL217290

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COc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217290
Phase Preclinical
Structure Type MOL
InChI Key HDAROEOKOYDDTM-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
1.64
ALogP
6
HBA
2
HBD
103.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N4O4
MW 416.52
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.63 6.63 232.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 232.0 nM 6.63 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