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Compound Detail

CHEMBL237547

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CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237547
Phase Preclinical
Structure Type MOL
InChI Key SKDRZSHABLSPEY-PSWFKFNGSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
1.22
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.82
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 C16H28FN3O2
MW 313.42
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness -0.57

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.8 7.8 16.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 4.6 4.6 25000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.68 uM.hr/mg.kg Rattus norvegicus
CL 42.0 mL.min-1.kg-1 Rattus norvegicus
F 56.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 16.0 nM 7.8 Inhibition of human DPP4 17851076
Dipeptidyl peptidase 8 IC50 = 25000.0 nM 4.6 Inhibition of human DPP8 17851076

Literature References

PubMed DOI Target Context # Activities
17851076 10.1016/j.bmcl.2007.08.049 Rattus norvegicus 3
17851076 10.1016/j.bmcl.2007.08.049 Dipeptidyl peptidase 4 1
17851076 10.1016/j.bmcl.2007.08.049 Dipeptidyl peptidase 8 1
17851076 10.1016/j.bmcl.2007.08.049 Dipeptidyl peptidase 9 1
17851076 10.1016/j.bmcl.2007.08.049 Voltage-gated inwardly rectifying potassium channel KCNH2 1
17851076 10.1016/j.bmcl.2007.08.049 Mus musculus 1

Data from ChEMBL 36 via Core Engine