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Compound Detail

CHEMBL3942969

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N#C[C@H](Cc1ccc(-c2ccc3scnc3c2)cc1)NC(=O)[C@@H]1CNCCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942969
Phase Preclinical
Structure Type MOL
InChI Key MUTKXUKCDAFWLB-ICSRJNTNSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.89
ALogP
6
HBA
2
HBD
87.0
PSA (Ų)
0.68
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 C22H22N4O2S
MW 406.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 7.21 7.2088 61.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 61.7 nM 7.21 Fluorescence Assay A1 for Recombinant Human (RH) DPP1: The activity of DPP1 was ... -
Dipeptidyl peptidase 1 IC50 = 61.7 nM 7.21 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 61.7 nM 7.21 Fluorescence Assay: Examples 1-35: The activity of DPP1 was determined by measur... -
Dipeptidyl peptidase 1 IC50 = 61.7 nM 7.21 Fluorescence Assay for Recombinant Human (RH) DPP: The activity of DPP1 was dete... -
Dipeptidyl peptidase 1 IC50 = 61.7 nM 7.21 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 61.7 nM 7.21 Fluorescence assay for recombinant human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 61.7 nM 7.21 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 63.1 nM 7.2 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