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Compound Detail

CHEMBL3927609

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N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3927609
Phase Preclinical
Structure Type MOL
InChI Key FCRODBUNBQJNPU-SFTDATJTSA-N
2
Targets
11
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.15
ALogP
5
HBA
2
HBD
97.9
PSA (Ų)
0.84
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 C22H22N4O2
MW 374.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.67

Activity Summary

IC50 11 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 7.5 7.427 31.6 10
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.5 mL.min-1.g-1 Homo sapiens
CL 3.8 mL.min-1.kg-1 Rattus norvegicus
CL 4.1 mL.min-1.kg-1 Canis lupus familiaris
F 25.0 % Rattus norvegicus
F 71.0 % Canis lupus familiaris
T1/2 50.0 hr -
T1/2 6.2 hr Rattus norvegicus
T1/2 10.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 31.62 nM 7.5 Inhibition of DPP1 in human U937 cells using Gly-Phe-AFC as substrate preincubat... 27690432
Dipeptidyl peptidase 1 IC50 = 35.5 nM 7.45 Fluorescence Assay A1 for Recombinant Human (RH) DPP1: The activity of DPP1 was ... -
Dipeptidyl peptidase 1 IC50 = 35.5 nM 7.45 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 35.5 nM 7.45 Fluorescence Assay: Examples 1-35: The activity of DPP1 was determined by measur... -
Dipeptidyl peptidase 1 IC50 = 35.5 nM 7.45 Fluorescence Assay for Recombinant Human (RH) DPP: The activity of DPP1 was dete... -
Dipeptidyl peptidase 1 IC50 = 35.5 nM 7.45 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 35.5 nM 7.45 Fluorescence assay for recombinant human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 35.5 nM 7.45 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
Dipeptidyl peptidase 1 IC50 = 60.3 nM 7.22 Fluorescence assay for recombinant human (RH) DPP1: The activity of DPP1 was det... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17000.0 nM 4.77 Inhibition of human ERG 27690432

Literature References

PubMed DOI Target Context # Activities
27690432 10.1021/acs.jmedchem.6b01127 ADMET 12
27690432 10.1021/acs.jmedchem.6b01127 NON-PROTEIN TARGET 4
27690432 10.1021/acs.jmedchem.6b01127 Molecular identity unknown 3
27690432 10.1021/acs.jmedchem.6b01127 No relevant target 2
27690432 10.1021/acs.jmedchem.6b01127 Dipeptidyl peptidase 1 2
27690432 10.1021/acs.jmedchem.6b01127 Unchecked 1
27690432 10.1021/acs.jmedchem.6b01127 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine