Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3780681

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780681
Phase Preclinical
Structure Type MOL
InChI Key MYYPGCLXUFVQGN-FIVJMQNTSA-N
9
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
2.32
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34N4O5
MW 566.66
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.03

Activity Summary

EC50 12 meas. best 8.32
IC50 4 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 8.32 6.595 4.8 2
enterovirus D68
CHEMBL613204
 EC50 6.32 6.32 480.0 1
Unchecked
CHEMBL612545
 IC50 5.91 5.6275 1220.0 4
SARS-CoV
CHEMBL4303836
 EC50 5.7 5.47 2000.0 2
rhinovirus B14
CHEMBL613759
 EC50 5.37 5.37 4300.0 1
Enterovirus A71
CHEMBL612436
 EC50 5.35 5.18 4500.0 2
Coronavirus
CHEMBL613732
 EC50 5.35 5.1 4500.0 2
rhinovirus A2
CHEMBL612678
 EC50 5.25 5.25 5600.0 1
Human coronavirus 229E
CHEMBL613837
 EC50 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Middle East respiratory syndrome-related coronavirus EC50 = 4.8 nM 8.32 Antiviral activity against Middle East respiratory syndrome coronavirus infected... 32045235
enterovirus D68 EC50 = 480.0 nM 6.32 Antiviral activity against Enterovirus D68 infected in HeLa Rh cells assessed as... 32045235
Unchecked IC50 = 1220.0 nM 5.91 Inhibition of Enterovirus A71 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
Unchecked IC50 = 1950.0 nM 5.71 Inhibition of SARS coronavirus M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Edans)-N... 32045235
Unchecked IC50 = 1950.0 nM 5.71 Inhibition of SARS CoV 3C-like protease 33618158
SARS-CoV EC50 = 2000.0 nM 5.7 Antiviral activity against SARS coronavirus infected in HuH7 cells expressing T7... 32045235
rhinovirus B14 EC50 = 4300.0 nM 5.37 Antiviral activity against Human rhinovirus 14 infected in HeLa Rh cells assesse... 32045235
Enterovirus A71 EC50 = 4500.0 nM 5.35 Antiviral activity against Enterovirus A71 infected in HuH7 cells expressing T7 ... 32045235
Coronavirus EC50 = 4500.0 nM 5.35 Antiviral activity against Coronavirus B3 infected in HuH7 cells expressing T7 R... 32045235
rhinovirus A2 EC50 = 5600.0 nM 5.25 Antiviral activity against Human rhinovirus 2 infected in HeLa Rh cells assessed... 32045235
SARS-CoV EC50 = 5800.0 nM 5.24 Antiviral activity against SARS coronavirus infected in Vero E6 cells assessed a... 32045235
Unchecked IC50 = 6560.0 nM 5.18 Inhibition of Corona virus B3 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
Enterovirus A71 EC50 = 9800.0 nM 5.01 Antiviral activity against Enterovirus A71 infected in RD cells assessed as redu... 32045235
Human coronavirus 229E EC50 = 11800.0 nM 4.93 Antiviral activity against Human coronavirus 229E infected in HuH7 cells express... 32045235
Middle East respiratory syndrome-related coronavirus EC50 = 13400.0 nM 4.87 Antiviral activity against Middle East respiratory syndrome coronavirus infected... 32045235
Coronavirus EC50 = 14000.0 nM 4.85 Antiviral activity against Coronavirus B3 infected in HuH7 cells expressing T7 R... 32045235

Literature References

PubMed DOI Target Context # Activities
32045235 10.1021/acs.jmedchem.9b01828 ADMET 9
32045235 10.1021/acs.jmedchem.9b01828 Unchecked 5
32045235 10.1021/acs.jmedchem.9b01828 Enterovirus A71 2
32045235 10.1021/acs.jmedchem.9b01828 Coronavirus 2
32045235 10.1021/acs.jmedchem.9b01828 SARS-CoV 2
32045235 10.1021/acs.jmedchem.9b01828 Middle East respiratory syndrome-related coronavirus 2
32045235 10.1021/acs.jmedchem.9b01828 Human coronavirus 229E 1
32045235 10.1021/acs.jmedchem.9b01828 enterovirus D68 1
32045235 10.1021/acs.jmedchem.9b01828 rhinovirus A2 1
32045235 10.1021/acs.jmedchem.9b01828 rhinovirus B14 1
32045235 10.1021/acs.jmedchem.9b01828 Huh-7 1
32045235 10.1021/acs.jmedchem.9b01828 RD 1
33618158 10.1016/j.ejmech.2021.113294 Unchecked 1

Data from ChEMBL 36 via Core Engine