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Compound Detail

CHEMBL5568269

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

Basic Information

ChEMBL ID CHEMBL5568269
Phase Preclinical
Structure Type MOL
InChI Key FHIFVYKWPHPFEV-UKILVPOCSA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

566.1
MW (Da)
4.63
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32ClN5O3S
MW 566.13
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.85

Activity Summary

Ki 6 meas. best 8.11
EC50 1 meas. best 5.68
IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.11 7.54 7.8 2
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.88 7.88 13.3 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.72 7.72 19.0 1
Cathepsin S
CHEMBL2954
 Ki 7.65 7.65 22.6 1
Cathepsin B
CHEMBL4072
 Ki 6.97 6.97 107.0 1
Procathepsin L
CHEMBL3837
 Ki 6.75 6.75 179.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.68 5.68 2100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.9 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 7.85 nM 8.11 Inhibition of SARS-CoV1 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... 38753594
Replicase polyprotein 1ab Ki = 13.3 nM 7.88 Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... 38753594
Replicase polyprotein 1ab IC50 = 19.0 nM 7.72 Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... 38753594
Cathepsin S Ki = 22.6 nM 7.65 Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... 38753594
Cathepsin B Ki = 107.0 nM 6.97 Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incu... 38753594
Unchecked Ki = 106.0 nM 6.97 Inhibition of MERS-CoV main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate ... 38753594
Procathepsin L Ki = 179.0 nM 6.75 Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 6... 38753594
SARS-CoV-2 EC50 = 2100.0 nM 5.68 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