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Compound Detail

CHEMBL481714

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Cl.N[C@@H](CC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)Cc1cc(F)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481714
Phase Preclinical
Structure Type MOL
InChI Key XQVMZMBEHMLXLF-GMUIIQOCSA-N
Parent Compound CHEMBL1186883
Active Moiety CHEMBL1186883
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.23
ALogP
4
HBA
1
HBD
75.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClF3N3O3
MW 485.93
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 490.0 nM 6.31 Inhibition of DPP4 18996694

Literature References

PubMed DOI Target Context # Activities
18996694 10.1016/j.bmcl.2008.10.076 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine