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Compound Detail

CHEMBL4446618

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446618
Phase Preclinical
Structure Type MOL
InChI Key VNQIDHNDEPDUTF-OAHLLOKOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
0.85
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23FN4O4
MW 414.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.77 8.7333 1.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1.7 nM 8.77 Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insec... 30642693
Dipeptidyl peptidase 4 IC50 = 1.7 nM 8.77 Inhibition of human recombinant DPP-4 34428715
Dipeptidyl peptidase 4 IC50 = 2.19 nM 8.66 Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insec... 31336309

Literature References

PubMed DOI Target Context # Activities
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 4 3
30642693 10.1016/j.bmc.2019.01.001 L02 2
31336309 10.1016/j.ejmech.2019.07.045 Dipeptidyl peptidase 4 1
31336309 10.1016/j.ejmech.2019.07.045 Dipeptidyl peptidase 8 1
31336309 10.1016/j.ejmech.2019.07.045 Dipeptidyl peptidase 9 1
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 8 1
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 9 1
30642693 10.1016/j.bmc.2019.01.001 Mus musculus 1
30642693 10.1016/j.bmc.2019.01.001 No relevant target 1
30642693 10.1016/j.bmc.2019.01.001 ADMET 1
34428715 10.1016/j.bmc.2021.116354 Dipeptidyl peptidase 4 1
34428715 10.1016/j.bmc.2021.116354 Dipeptidyl peptidase 8 1
34428715 10.1016/j.bmc.2021.116354 Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine