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Compound Detail

CHEMBL3980602

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CCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980602
Phase Preclinical
Structure Type MOL
InChI Key HZZYFVOLMKQYKP-UGKGYDQZSA-N
2
Targets
11
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
2.21
ALogP
7
HBA
2
HBD
109.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O4
MW 434.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.83

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 8.3 8.195 5.0 10
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.51 4.51 31000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 6.0 mL.min-1.kg-1 Canis lupus familiaris
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
F 85.0 % Canis lupus familiaris
F 36.0 % Rattus norvegicus
T1/2 50.0 hr -
T1/2 16.0 hr Canis lupus familiaris
T1/2 8.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 5.012 nM 8.3 Inhibition of human recombinant DPP1 using Gly-Arg-AMC as substrate preincubated... 27690432
Dipeptidyl peptidase 1 IC50 = 5.012 nM 8.3 Inhibition of DPP1 in human U937 cells using Gly-Phe-AFC as substrate preincubat... 27690432
Dipeptidyl peptidase 1 IC50 = 5.75 nM 8.24 Fluorescence Assay A1 for Recombinant Human (RH) DPP1: The activity of DPP1 was ... -
Dipeptidyl peptidase 1 IC50 = 5.75 nM 8.24 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 5.75 nM 8.24 Fluorescence Assay: Examples 1-35: The activity of DPP1 was determined by measur... -
Dipeptidyl peptidase 1 IC50 = 5.75 nM 8.24 Fluorescence Assay for Recombinant Human (RH) DPP: The activity of DPP1 was dete... -
Dipeptidyl peptidase 1 IC50 = 5.75 nM 8.24 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 5.75 nM 8.24 Fluorescence assay for recombinant human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 5.75 nM 8.24 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Dipeptidyl peptidase 1 IC50 = 21.4 nM 7.67 Fluorescence Assay for Recombinant Human (RH) DPP1: The activity of DPP1 was det... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 31000.0 nM 4.51 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 Molecular identity unknown 3
27690432 10.1021/acs.jmedchem.6b01127 NON-PROTEIN TARGET 3
27690432 10.1021/acs.jmedchem.6b01127 Dipeptidyl peptidase 1 2
27690432 10.1021/acs.jmedchem.6b01127 No relevant target 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