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Compound Detail

CHEMBL3110332

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CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110332
Phase Preclinical
Structure Type BOTH
InChI Key QIBTWRUWJMWEQN-CSXNADBOSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

1686.0
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C78H128N18O21S
MW 1686.05

Activity Summary

IC50 6 meas. best 7.36
EC50 4 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polymerase acidic protein /RNA-directed RNA polymerase catalytic subunit
CHEMBL3885620
 IC50 7.36 7.36 43.3 1
PA/PB1
CHEMBL3137263
 IC50 4.5 4.466 31700.0 5
Influenza A virus
CHEMBL613740
 EC50 4.4 4.3725 40000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polymerase acidic protein /RNA-directed RNA polymerase catalytic subunit IC50 = 43.32 nM 7.36 Inhibition of Influenza A virus A/WSN/1933(H1N1) HA-tagged PA/PB1 interaction in... 27046062
PA/PB1 IC50 = 31700.0 nM 4.5 Inhibition of Influenza A virus PR/8/34 6His-tagged PA (239 to 716 residues) int... 26924568
PA/PB1 IC50 = 35000.0 nM 4.46 Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) His6-tagged PA (239 t... 24313730
PA/PB1 IC50 = 35000.0 nM 4.46 Inhibition of Influenza A virus (A/PR/8/34) (H1N1) RNA-dependent-RNA polymerase ... 25856229
PA/PB1 IC50 = 35000.0 nM 4.46 Inhibition of Influenza A virus 6His-tagged PA (239 to 716 residues)/GST-tagged ... 28666191
PA/PB1 IC50 = 35900.0 nM 4.45 Inhibition of Influenza A virus PR/8/34 6His-tagged PA (239 to 716 residues) int... 26924568
Influenza A virus EC50 = 40000.0 nM 4.4 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 24313730
Influenza A virus EC50 = 40000.0 nM 4.4 Antiviral activity against Influenza A virus (A/PR/8/34) (H1N1) infected in MDCK... 25856229
Influenza A virus EC50 = 41000.0 nM 4.39 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 28666191
Influenza A virus EC50 = 49700.0 nM 4.3 Antiviral activity against Influenza A virus PR/8/34 infected in MDCK cells asse... 26924568

Literature References

PubMed DOI Target Context # Activities
26924568 10.1021/acs.jmedchem.5b01935 PA/PB1 2
26924568 10.1021/acs.jmedchem.5b01935 Influenza A virus 1
28666191 10.1016/j.ejmech.2017.06.015 MDCK 1
28666191 10.1016/j.ejmech.2017.06.015 PA/PB1 1
28666191 10.1016/j.ejmech.2017.06.015 Influenza A virus 1
27046062 10.1021/acs.jmedchem.5b01474 NON-PROTEIN TARGET 1
27046062 10.1021/acs.jmedchem.5b01474 Polymerase acidic protein /RNA-directed RNA polymerase catalytic subunit 1
26924568 10.1021/acs.jmedchem.5b01935 Unchecked 1
26924568 10.1021/acs.jmedchem.5b01935 MDCK 1
24313730 10.1021/jm401560v MDCK 1
26924568 10.1021/acs.jmedchem.5b01935 ADMET 1
25856229 10.1021/acs.jmedchem.5b00012 PA/PB1 1
25856229 10.1021/acs.jmedchem.5b00012 Influenza A virus 1
25856229 10.1021/acs.jmedchem.5b00012 HEK-293T 1
24313730 10.1021/jm401560v PA/PB1 1
24313730 10.1021/jm401560v Influenza A virus 1
24313730 10.1021/jm401560v HEK293 1

Data from ChEMBL 36 via Core Engine