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Compound Detail

CHEMBL3945475

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N#C[C@H](Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)[C@@H]1CNCCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945475
Phase Preclinical
Structure Type MOL
InChI Key USBDHHJQNTYSNJ-PMACEKPBSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.30
ALogP
4
HBA
2
HBD
74.2
PSA (Ų)
0.78
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 C22H22F3N3O2
MW 417.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 7.44 7.435 36.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 36.3 nM 7.44 Fluorescence Assay A1 for Recombinant Human (RH) DPP1: The activity of DPP1 was ... -
Dipeptidyl peptidase 1 IC50 = 36.3 nM 7.44 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 36.3 nM 7.44 Fluorescence Assay: Examples 1-35: The activity of DPP1 was determined by measur... -
Dipeptidyl peptidase 1 IC50 = 36.3 nM 7.44 Fluorescence Assay for Recombinant Human (RH) DPP: The activity of DPP1 was dete... -
Dipeptidyl peptidase 1 IC50 = 36.3 nM 7.44 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 36.3 nM 7.44 Fluorescence assay for recombinant human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 36.3 nM 7.44 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 39.81 nM 7.4 Inhibition of human recombinant DPP1 using Gly-Arg-AMC as substrate preincubated... 27690432

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