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Compound Detail

CHEMBL5186557

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CC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186557
Phase Preclinical
Structure Type MOL
InChI Key CVEIEBFUSJRUSP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
5.70
ALogP
7
HBA
3
HBD
91.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN6OS
MW 436.93
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.03

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 7.22 7.1033 59.9 3
Procathepsin L
CHEMBL3837
 IC50 5.37 5.37 4260.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 510.88 ng.hr.mL-1 Rattus norvegicus
AUC 1438.78 ng.hr.mL-1 Rattus norvegicus
AUC 473.18 ng.hr.mL-1 Rattus norvegicus
AUC 1124.78 ng.hr.mL-1 Rattus norvegicus
Cmax 404.18 nM Rattus norvegicus
Cmax 706.52 nM Rattus norvegicus
F 42.07 % Rattus norvegicus
MRT 2.35 hr Rattus norvegicus
MRT 3.385 hr Rattus norvegicus
T1/2 1.79 hr Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus
Tmax 0.77 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 59.9 nM 7.22 Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pre... 35429909
Dipeptidyl peptidase 1 IC50 = 70.2 nM 7.15 Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate ... 35429909
Dipeptidyl peptidase 1 IC50 = 115.4 nM 6.94 Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate ... 35429909
Procathepsin L IC50 = 4260.0 nM 5.37 Inhibition of human recombinant Cathepsin L using Z-Leu-Arg-AMC as substrate pre... 35429909

Literature References

PubMed DOI Target Context # Activities
35429909 10.1016/j.ejmech.2022.114368 ADMET 21
35429909 10.1016/j.ejmech.2022.114368 Dipeptidyl peptidase 1 14
35429909 10.1016/j.ejmech.2022.114368 Unchecked 12
35429909 10.1016/j.ejmech.2022.114368 Mus musculus 12
35429909 10.1016/j.ejmech.2022.114368 Procathepsin L 1
35429909 10.1016/j.ejmech.2022.114368 Cathepsin B 1
35429909 10.1016/j.ejmech.2022.114368 Cathepsin S 1
35429909 10.1016/j.ejmech.2022.114368 Cathepsin K 1

Data from ChEMBL 36 via Core Engine