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Compound Detail

CHEMBL521267

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Cl.N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1)Cc1cc(F)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521267
Phase Preclinical
Structure Type MOL
InChI Key VNANBSBHVVHTGF-PKLMIRHRSA-N
Parent Compound CHEMBL1187790
Active Moiety CHEMBL1187790
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.13
ALogP
3
HBA
2
HBD
78.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClF3N4O2
MW 470.92
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.86 5.86 1392.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1392.0 nM 5.86 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