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Compound Detail

CHEMBL3926554

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Cn1c(=O)ccc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3926554
Phase Preclinical
Structure Type MOL
InChI Key BQIZWZAQEICNDG-GMAHTHKFSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.13
ALogP
6
HBA
2
HBD
96.2
PSA (Ų)
0.65
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 C25H26N4O3
MW 430.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 9 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 7.9 7.8689 12.6 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 12.59 nM 7.9 Inhibition of human recombinant DPP1 using Gly-Arg-AMC as substrate preincubated... 27690432
Dipeptidyl peptidase 1 IC50 = 12.59 nM 7.9 Inhibition of DPP1 in human U937 cells using Gly-Phe-AFC as substrate preincubat... 27690432
Dipeptidyl peptidase 1 IC50 = 13.8 nM 7.86 Fluorescence Assay A1 for Recombinant Human (RH) DPP1: The activity of DPP1 was ... -
Dipeptidyl peptidase 1 IC50 = 13.8 nM 7.86 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 13.8 nM 7.86 Fluorescence Assay: Examples 1-35: The activity of DPP1 was determined by measur... -
Dipeptidyl peptidase 1 IC50 = 13.8 nM 7.86 Fluorescence Assay for Recombinant Human (RH) DPP: The activity of DPP1 was dete... -
Dipeptidyl peptidase 1 IC50 = 13.8 nM 7.86 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 13.8 nM 7.86 Fluorescence assay for recombinant human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 13.8 nM 7.86 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -

Literature References

PubMed DOI Target Context # Activities
27690432 10.1021/acs.jmedchem.6b01127 Dipeptidyl peptidase 1 2
27690432 10.1021/acs.jmedchem.6b01127 No relevant target 1

Data from ChEMBL 36 via Core Engine