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Compound Detail

CHEMBL91704

K-777
🧪 Phase II
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🧪 Phase II
CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91704
Name K-777
Phase Phase II
Structure Type MOL
InChI Key RHJLQMVZXQKJKB-FPHSVDBKSA-N

Known Names

APC-3316 APC3316 CRA-3316 CRA3316 K-1177 K-11777 K-777 K1177 K777 Slv 213 SLV-213 SLV213
15
Targets
56
Activities
3
Assay Types
2
PK Parameters
20
Publications
12
Known Names
1
Indications

Molecular Properties

574.8
MW (Da)
3.66
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C32H38N4O4S
MW 574.75
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.50

Indications

Severe Acute Respiratory Syndrome

Activity Summary

IC50 29 meas. best 9.7
Ki 15 meas. best 9.7
EC50 12 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 9.7 8.7 0.2 5
Cruzipain
CHEMBL3563
 Ki 9.7 7.6733 0.2 3
Procathepsin L
CHEMBL3837
 IC50 9.7 9.435 0.2 2
Unchecked
CHEMBL612545
 IC50 9.49 7.0743 0.3 7
SARS-CoV
CHEMBL4303836
 IC50 9.49 9.33 0.3 2
Ebolavirus
CHEMBL4434621
 IC50 9.44 9.44 0.4 1
Cathepsin S
CHEMBL2954
 IC50 9.22 9.22 0.6 1
SARS-CoV-2
CHEMBL4303835
 IC50 9.17 9.17 0.7 2
Human coronavirus 229E
CHEMBL613837
 IC50 8.83 8.83 1.5 1
Rhodesain
CHEMBL4188
 IC50 8.3 7.8167 5.0 3
Cathepsin B
CHEMBL4072
 IC50 8.24 8.24 5.7 1
Rhodesain
CHEMBL4188
 Ki 8.15 7.1325 7.0 4
Procathepsin L
CHEMBL3837
 Ki 8.0 7.4 10.0 3
Cathepsin S
CHEMBL2954
 Ki 7.89 7.89 13.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 7.4 5.7 40.0 6
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 IC50 7.34 7.34 46.0 1
Papain
CHEMBL4779
 IC50 7.09 7.09 81.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.05 6.4367 90.0 6
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 Ki 6.57 6.57 270.0 1
Cathepsin B
CHEMBL4072
 Ki 6.41 6.41 390.0 3
Cathepsin B-like cysteine protease
CHEMBL5832
 IC50 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 19.9 % Rattus norvegicus
Ka 1000.0 /M/s Trypanosoma brucei

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 0.2 nM 9.7 Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spec... 32125159
Cruzipain Ki = 0.2 nM 9.7 Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as ... 34288674
Procathepsin L IC50 = 0.2 nM 9.7 Inhibition of human Cathepsin L using Cbz-Phe-Arg-AMC as substrate by fluorescen... 32125159
SARS-CoV IC50 = 0.32 nM 9.49 Antiviral activity against SARS-CoV Live SARS-CoV assay and cytotoxicity assesse... 35305462
Unchecked IC50 = 0.32 nM 9.49 Inhibition of CTSL/CTSB in 293T/17 cells harboring ACE2 assessed as reduction in... 32511912
Unchecked IC50 = 0.35 nM 9.46 Inhibition of Trypanosoma brucei recombinant rhodesain 23611656
Ebolavirus IC50 = 0.36 nM 9.44 Antiviral activity against Ebola virus pseudotyped infected in HEK293T cells ass... 35305462
Cathepsin S IC50 = 0.6 nM 9.22 Inhibition of recombinant human Cathepsin S expressed in Escherichia coli using ... 32125159
Procathepsin L IC50 = 0.68 nM 9.17 Inhibition of human recombinant Cathepsin L assessed as Kinact using Z-FR-AMC as... 32539378
SARS-CoV-2 IC50 = 0.68 nM 9.17 Antiviral activity against pseudovirus SARS-CoV-2 assessed as reduction in viral... 36857133
SARS-CoV IC50 = 0.68 nM 9.17 Antiviral activity against SARS-CoV infected in HEK293T cells expressing human A... 33486200
SARS-CoV-2 IC50 = 0.68 nM 9.17 Antiviral activity against pseudo SARS-CoV-2 virus 36857133
Human coronavirus 229E IC50 = 1.48 nM 8.83 Antiviral activity against HCoV-229E 32539378
Cruzipain IC50 = 2.0 nM 8.7 Inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate and m... 32125159
Cruzipain IC50 = 4.0 nM 8.4 Inhibition of Trypanosoma cruzi recombinant cruzain by fluorescence technique 18585034
Cruzipain IC50 = 4.0 nM 8.4 Inhibition of Trypanosoma cruzi cruzain after 5 mins 19773167
Cruzipain IC50 = 5.0 nM 8.3 Inhibition of cruzain 17977725
Rhodesain IC50 = 5.0 nM 8.3 Inhibition of rhodesain 17977725
Cathepsin B IC50 = 5.7 nM 8.24 Inhibition of human Cathepsin B using Cbz-Phe-Arg-AMC as substrate by fluorescen... 32125159
Unchecked IC50 = 6.78 nM 8.17 Antiviral activity against HCoV-NL63 assessed as viral growth inhibition 32539378

Literature References

PubMed DOI Target Context # Activities
17698625 10.1128/aac.00436-07 Trypanosoma cruzi 13
27994740 10.1021/acsmedchemlett.6b00276 Rhodesain 6
23952916 10.1021/jm400294w Trypanosoma brucei brucei 5
18055204 10.1016/j.bmcl.2007.11.070 Unchecked 4
32125159 10.1021/acs.jmedchem.9b02078 Trypanosoma cruzi 3
20547819 10.1128/aac.01777-09 Trypanosoma cruzi 3
19773167 10.1016/j.bmcl.2009.08.098 Rhodesain 3
26819670 10.1021/acsmedchemlett.5b00336 Cruzipain 3
18055204 10.1016/j.bmcl.2007.11.070 Cruzipain 3
35597010 10.1016/j.ejmech.2022.114460 Cathepsin B 3
32125159 10.1021/acs.jmedchem.9b02078 Trypanosoma brucei brucei 3
35597010 10.1016/j.ejmech.2022.114460 Procathepsin L 3
27994740 10.1021/acsmedchemlett.6b00276 Cathepsin B 2
31126821 10.1016/j.bmc.2019.05.014 Unchecked 2
32125159 10.1021/acs.jmedchem.9b02078 Cruzipain 2
17977725 10.1016/j.bmcl.2007.10.056 Rhodesain 2
17977725 10.1016/j.bmcl.2007.10.056 Cruzipain 2
32125159 10.1021/acs.jmedchem.9b02078 No relevant target 2
27994740 10.1021/acsmedchemlett.6b00276 Procathepsin L 2
23611656 10.1021/jm301424d Trypanosoma brucei brucei 2

Data from ChEMBL 36 via Core Engine