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Compound Detail

CHEMBL4127413

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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127413
Phase Preclinical
Structure Type MOL
InChI Key YPPNPWMMUXHNOE-GTESTAJUSA-N
2
Targets
8
Activities
2
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

4341.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C195H324N44O64S
MW 4341.05

Activity Summary

EC50 5 meas. best 6.82
IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.82 6.2 150.0 5
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 IC50 6.35 6.2267 450.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3350.0 ng.hr.mL-1 Rattus norvegicus
CL 17.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 3916.1 nM Rattus norvegicus
T1/2 1.54 hr Rattus norvegicus
Vd 2.188 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 150.0 nM 6.82 Inhibition of MERS-CoV spike protein-mediated cell-cell fusion in 293T/MERS/EGPF... 30192544
Middle East respiratory syndrome-related coronavirus IC50 = 450.0 nM 6.35 Antiviral activity against MERS-CoV assessed as reduction in viral infection pre... 33929200
Middle East respiratory syndrome-related coronavirus IC50 = 550.0 nM 6.26 Antiviral activity against MERS-COV expressing S protein Q1020R mutation assesse... 33929200
Unchecked EC50 = 640.0 nM 6.19 Inhibition of MERS-CoV spike protein Q1020R mutant mediated cell-cell fusion bet... 29442512
Unchecked EC50 = 750.0 nM 6.12 Inhibition of EGFP-fused MERS-CoV spike protein mediated cell-cell fusion betwee... 29442512
Middle East respiratory syndrome-related coronavirus IC50 = 850.0 nM 6.07 Antiviral activity against MERS-CoV assessed as inhibition of S protein mediated... 33929200
Unchecked EC50 = 1070.0 nM 5.97 Inhibition of MERS-CoV spike protein mediated cell-cell fusion between viral pro... 29442512
Unchecked EC50 = 1250.0 nM 5.9 Inhibition of MERS-CoV spike protein Q1020H mutant mediated cell-cell fusion bet... 29442512

Literature References

PubMed DOI Target Context # Activities
29442512 10.1021/acs.jmedchem.7b01732 Rattus norvegicus 6
29442512 10.1021/acs.jmedchem.7b01732 Unchecked 5
33929200 10.1021/acs.jmedchem.1c00258 Middle East respiratory syndrome-related coronavirus 3
30192544 10.1021/acs.jmedchem.8b00890 Influenza A virus 2
29442512 10.1021/acs.jmedchem.7b01732 Huh-7 1
30192544 10.1021/acs.jmedchem.8b00890 Huh-7 1
30192544 10.1021/acs.jmedchem.8b00890 Unchecked 1
33929200 10.1021/acs.jmedchem.1c00258 Huh-7 1
33929200 10.1021/acs.jmedchem.1c00258 Mus musculus 1

Data from ChEMBL 36 via Core Engine