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Compound Detail

CHEMBL488227

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N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488227
Phase Preclinical
Structure Type MOL
InChI Key LBOXLOYSUHPZPD-FQEVSTJZSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
2.95
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O3
MW 381.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.48

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 6.7 6.7 200.0 2
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 5.6 5.6 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 8 IC50 = 200.0 nM 6.7 Inhibition of DPP8 18556198
Dipeptidyl peptidase 8 IC50 = 200.0 nM 6.7 Inhibition of DPP8 18556199
Dipeptidyl peptidase 2 IC50 = 2500.0 nM 5.6 Inhibition of DPP2 18556198
Dipeptidyl peptidase 2 IC50 = 2500.0 nM 5.6 Inhibition of DPP2 18556199

Literature References

PubMed DOI Target Context # Activities
18556198 10.1016/j.bmcl.2008.05.079 Dipeptidyl peptidase 8 1
18556198 10.1016/j.bmcl.2008.05.079 Dipeptidyl peptidase 4 1
18556198 10.1016/j.bmcl.2008.05.079 Dipeptidyl peptidase 2 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 8 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 9 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 4 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine