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Compound Detail

CHEMBL1085522

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CC(C)NC(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085522
Phase Preclinical
Structure Type MOL
InChI Key BGVKBMSYUQOTAK-FZKCQIBNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
0.92
ALogP
4
HBA
2
HBD
88.5
PSA (Ų)
0.79
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 C18H29N5O2
MW 347.46
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 120.0 nM 6.92 Inhibition of DPP4 20488702

Literature References

PubMed DOI Target Context # Activities
20488702 10.1016/j.bmcl.2010.04.120 Dipeptidyl peptidase 4 1
20488702 10.1016/j.bmcl.2010.04.120 Dipeptidyl peptidase 8 1
20488702 10.1016/j.bmcl.2010.04.120 Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine