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

CHEMBL4438019

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](CC1CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438019
Phase Preclinical
Structure Type MOL
InChI Key WKUXHSLNRCEEER-XBVLGBTFSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

558.7
MW (Da)
2.66
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N4O5
MW 558.68
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.05

Activity Summary

EC50 11 meas. best 8.15
IC50 4 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 8.15 6.555 7.0 2
rhinovirus B14
CHEMBL613759
 EC50 6.38 6.38 420.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.29 6.29 510.0 1
Unchecked
CHEMBL612545
 IC50 5.9 5.5525 1270.0 4
Human coronavirus 229E
CHEMBL613837
 EC50 5.6 5.6 2500.0 1
SARS-CoV
CHEMBL4303836
 EC50 5.44 5.375 3600.0 2
Enterovirus A71
CHEMBL612436
 EC50 5.38 5.215 4200.0 2
Coronavirus
CHEMBL613732
 EC50 5.29 5.19 5100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Middle East respiratory syndrome-related coronavirus EC50 = 7.0 nM 8.15 Antiviral activity against Middle East respiratory syndrome coronavirus infected... 32045235
rhinovirus B14 EC50 = 420.0 nM 6.38 Antiviral activity against Human rhinovirus 14 infected in HeLa Rh cells assesse... 32045235
rhinovirus A2 EC50 = 510.0 nM 6.29 Antiviral activity against Human rhinovirus 2 infected in HeLa Rh cells assessed... 32045235
Unchecked IC50 = 1270.0 nM 5.9 Inhibition of SARS coronavirus M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Edans)-N... 32045235
Unchecked IC50 = 1930.0 nM 5.71 Inhibition of Corona virus B3 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
Human coronavirus 229E EC50 = 2500.0 nM 5.6 Antiviral activity against Human coronavirus 229E infected in HuH7 cells express... 32045235
SARS-CoV EC50 = 3600.0 nM 5.44 Antiviral activity against SARS coronavirus infected in HuH7 cells expressing T7... 32045235
Enterovirus A71 EC50 = 4200.0 nM 5.38 Antiviral activity against Enterovirus A71 infected in RD cells assessed as redu... 32045235
Unchecked IC50 = 4730.0 nM 5.33 Inhibition of Enterovirus A71 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
SARS-CoV EC50 = 4900.0 nM 5.31 Antiviral activity against SARS coronavirus infected in Vero E6 cells assessed a... 32045235
Coronavirus EC50 = 5100.0 nM 5.29 Antiviral activity against Coronavirus B3 infected in HuH7 cells expressing T7 R... 32045235
Unchecked IC50 = 5410.0 nM 5.27 Inhibition of human coronavirus NL63 M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Ed... 32045235
Coronavirus EC50 = 8100.0 nM 5.09 Antiviral activity against Coronavirus B3 infected in HuH7 cells expressing T7 R... 32045235
Enterovirus A71 EC50 = 8900.0 nM 5.05 Antiviral activity against Enterovirus A71 infected in HuH7 cells expressing T7 ... 32045235
Middle East respiratory syndrome-related coronavirus EC50 = 11100.0 nM 4.96 Antiviral activity against Middle East respiratory syndrome coronavirus infected... 32045235

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine