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Compound Detail

CHEMBL5561728

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CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)N(C#N)Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561728
Phase Preclinical
Structure Type MOL
InChI Key CJDAPCDGESTEPR-XCZPVHLTSA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

592.2
MW (Da)
5.16
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34ClN5O3S
MW 592.17
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.03

Activity Summary

Ki 6 meas. best 8.23
EC50 1 meas. best 5.41
IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 Ki 8.23 8.23 5.9 1
Unchecked
CHEMBL612545
 Ki 8.12 7.505 7.5 2
Cathepsin S
CHEMBL2954
 Ki 8.1 8.1 7.9 1
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.89 7.89 13.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.75 7.75 18.0 1
Procathepsin L
CHEMBL3837
 Ki 7.6 7.6 25.1 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.41 5.41 3880.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.655 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B Ki = 5.93 nM 8.23 Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incu... 38753594
Unchecked Ki = 7.55 nM 8.12 Inhibition of SARS-CoV1 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... 38753594
Cathepsin S Ki = 7.93 nM 8.1 Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... 38753594
Replicase polyprotein 1ab Ki = 13.0 nM 7.89 Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... 38753594
Replicase polyprotein 1ab IC50 = 18.0 nM 7.75 Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... 38753594
Procathepsin L Ki = 25.1 nM 7.6 Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 6... 38753594
Unchecked Ki = 129.0 nM 6.89 Inhibition of MERS-CoV main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate ... 38753594
SARS-CoV-2 EC50 = 3880.0 nM 5.41 Antiviral activity against SARS-CoV-2 JPN/TY/WK-521 infected in VeroE6/TMPRSS2 c... 38753594

Literature References

PubMed DOI Target Context # Activities
38753594 10.1021/acs.jmedchem.4c00053 Replicase polyprotein 1ab 4
38753594 10.1021/acs.jmedchem.4c00053 Cathepsin B 3
38753594 10.1021/acs.jmedchem.4c00053 Procathepsin L 2
38753594 10.1021/acs.jmedchem.4c00053 Cathepsin S 2
38753594 10.1021/acs.jmedchem.4c00053 ADMET 2
38753594 10.1021/acs.jmedchem.4c00053 SARS-CoV-2 2
38753594 10.1021/acs.jmedchem.4c00053 Unchecked 2
38753594 10.1021/acs.jmedchem.4c00053 No relevant target 1

Data from ChEMBL 36 via Core Engine