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Compound Detail

CHEMBL3261926

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N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261926
Phase Preclinical
Structure Type MOL
InChI Key NNUFRZJZOXVZIT-FQEVSTJZSA-N
3
Targets
9
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.28
ALogP
5
HBA
2
HBD
111.9
PSA (Ų)
0.83
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 -0.59

Activity Summary

IC50 9 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 9.1 8.62 0.8 7
Leukotriene B4 receptor
CHEMBL2095160
 IC50 5.7 5.7 2000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.6 mL.min-1.g-1 Homo sapiens
CL 9.0 mL.min-1.kg-1 Mus musculus
CL 2.0 mL.min-1.kg-1 Canis lupus familiaris
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
F 95.0 % Mus musculus
F 72.0 % Canis lupus familiaris
F 92.0 % Rattus norvegicus
T1/2 2.0 hr Mus musculus
T1/2 11.6 hr Canis lupus familiaris
T1/2 3.5 hr Rattus norvegicus
T1/2 1.0 hr -
T1/2 0.36 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 0.7943 nM 9.1 Inhibition of human recombinant DPP1 using Gly-Arg-AMC as substrate preincubated... 27690432
Dipeptidyl peptidase 1 IC50 = 1.0 nM 9.0 Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate pre... 24592859
Dipeptidyl peptidase 1 IC50 = 1.0 nM 9.0 Inhibition of human cathepsin C 34139325
Dipeptidyl peptidase 1 IC50 = 2.9 nM 8.54 Inhibition of cathepsin C (unknown origin) 31145622
Dipeptidyl peptidase 1 IC50 = 5.012 nM 8.3 Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Ph... 24592859
Dipeptidyl peptidase 1 IC50 = 5.0 nM 8.3 Inhibition of cellular cathepsin C (unknown origin) 34139325
Dipeptidyl peptidase 1 IC50 = 7.943 nM 8.1 Inhibition of DPP1 in human U937 cells using Gly-Phe-AFC as substrate preincubat... 27690432
Leukotriene B4 receptor IC50 = 2000.0 nM 5.7 Binding affinity to leukotriene B4 receptor (unknown origin) 24592859
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 26000.0 nM 4.58 Inhibition of human ERG by electrophysiology assay 24592859

Literature References

PubMed DOI Target Context # Activities
24592859 10.1021/jm401705g Rattus norvegicus 8
24592859 10.1021/jm401705g Mus musculus 4
24592859 10.1021/jm401705g Canis familiaris 4
34139325 10.1016/j.bmcl.2021.128202 Dipeptidyl peptidase 1 4
24592859 10.1021/jm401705g ADMET 2
24592859 10.1021/jm401705g Dipeptidyl peptidase 1 2
24592859 10.1021/jm401705g No relevant target 2
24592859 10.1021/jm401705g Leukotriene B4 receptor 2
31145622 10.1021/acs.jmedchem.9b00631 Mus musculus 2
27690432 10.1021/acs.jmedchem.6b01127 Dipeptidyl peptidase 1 2
34139325 10.1016/j.bmcl.2021.128202 No relevant target 1
34139325 10.1016/j.bmcl.2021.128202 ADMET 1
31145622 10.1021/acs.jmedchem.9b00631 Dipeptidyl peptidase 1 1
27690432 10.1021/acs.jmedchem.6b01127 Unchecked 1
24592859 10.1021/jm401705g Cathepsin K 1
24592859 10.1021/jm401705g Cathepsin B 1
24592859 10.1021/jm401705g Cathepsin S 1
24592859 10.1021/jm401705g Procathepsin L 1
24592859 10.1021/jm401705g Voltage-gated inwardly rectifying potassium channel KCNH2 1
24592859 10.1021/jm401705g Hepatocyte 1

Data from ChEMBL 36 via Core Engine