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Compound Detail

CHEMBL5565472

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CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCC1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565472
Phase Preclinical
Structure Type MOL
InChI Key KNFARXVTOTYHMG-IZZNHLLZSA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

552.1
MW (Da)
4.45
ALogP
5
HBA
2
HBD
105.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38ClN5O3
MW 552.12
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.57

Activity Summary

Ki 6 meas. best 7.78
EC50 1 meas. best 5.59
IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.78 7.125 16.7 2
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.64 7.64 23.0 1
Cathepsin S
CHEMBL2954
 Ki 7.63 7.63 23.3 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.5 7.5 32.0 1
Cathepsin B
CHEMBL4072
 Ki 6.63 6.63 233.0 1
Procathepsin L
CHEMBL3837
 Ki 6.46 6.46 344.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.59 5.59 2560.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.285 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 16.7 nM 7.78 Inhibition of SARS-CoV1 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... 38753594
Replicase polyprotein 1ab Ki = 23.0 nM 7.64 Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... 38753594
Cathepsin S Ki = 23.3 nM 7.63 Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... 38753594
Replicase polyprotein 1ab IC50 = 32.0 nM 7.5 Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... 38753594
Cathepsin B Ki = 233.0 nM 6.63 Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incu... 38753594
Unchecked Ki = 339.0 nM 6.47 Inhibition of MERS-CoV main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate ... 38753594
Procathepsin L Ki = 344.0 nM 6.46 Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 6... 38753594
SARS-CoV-2 EC50 = 2560.0 nM 5.59 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