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Compound Detail

CHEMBL4590737

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CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590737
Phase Preclinical
Structure Type MOL
InChI Key OSIOCOFVNNAHDG-OZVVNNKUSA-N
9
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
2.13
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.23
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 C30H36N4O5
MW 532.64
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.05

Activity Summary

EC50 11 meas. best 8.34
IC50 5 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 8.34 6.69 4.6 2
Unchecked
CHEMBL612545
 IC50 6.48 5.842 330.0 5
Human coronavirus 229E
CHEMBL613837
 EC50 6.22 6.22 600.0 1
enterovirus D68
CHEMBL613204
 EC50 5.35 5.35 4440.0 1
SARS-CoV
CHEMBL4303836
 EC50 5.14 5.0433 7200.0 3
rhinovirus A2
CHEMBL612678
 EC50 5.05 5.05 8900.0 1
rhinovirus B14
CHEMBL613759
 EC50 4.87 4.87 13400.0 1
Coronavirus
CHEMBL613732
 EC50 4.62 4.62 24000.0 1
Enterovirus A71
CHEMBL612436
 EC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Middle East respiratory syndrome-related coronavirus EC50 = 4.6 nM 8.34 Antiviral activity against Middle East respiratory syndrome coronavirus infected... 32045235
Unchecked IC50 = 330.0 nM 6.48 Inhibition of SARS coronavirus M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Edans)-N... 32045235
Unchecked IC50 = 330.0 nM 6.48 Inhibition of SARS CoV Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 pep... 34798775
Human coronavirus 229E EC50 = 600.0 nM 6.22 Antiviral activity against Human coronavirus 229E infected in HuH7 cells express... 32045235
Unchecked IC50 = 1080.0 nM 5.97 Inhibition of human coronavirus NL63 M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Ed... 32045235
Unchecked IC50 = 3820.0 nM 5.42 Inhibition of Corona virus B3 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
enterovirus D68 EC50 = 4440.0 nM 5.35 Antiviral activity against Enterovirus D68 infected in HeLa Rh cells assessed as... 32045235
SARS-CoV EC50 = 7200.0 nM 5.14 Antiviral activity against SARS coronavirus infected in HuH7 cells expressing T7... 32045235
SARS-CoV EC50 = 7200.0 nM 5.14 Antiviral activity against SARS CoV infected in human Calu-3 cells assessed as r... 34798775
rhinovirus A2 EC50 = 8900.0 nM 5.05 Antiviral activity against Human rhinovirus 2 infected in HeLa Rh cells assessed... 32045235
Middle East respiratory syndrome-related coronavirus EC50 = 9200.0 nM 5.04 Antiviral activity against Middle East respiratory syndrome coronavirus infected... 32045235
rhinovirus B14 EC50 = 13400.0 nM 4.87 Antiviral activity against Human rhinovirus 14 infected in HeLa Rh cells assesse... 32045235
Unchecked IC50 = 13800.0 nM 4.86 Inhibition of Enterovirus A71 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
SARS-CoV EC50 = 14200.0 nM 4.85 Antiviral activity against SARS coronavirus infected in Vero E6 cells assessed a... 32045235
Coronavirus EC50 = 24000.0 nM 4.62 Antiviral activity against Coronavirus B3 infected in HuH7 cells expressing T7 R... 32045235
Enterovirus A71 EC50 = 72000.0 nM 4.14 Antiviral activity against Enterovirus A71 infected in RD cells assessed as redu... 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
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV 1

Data from ChEMBL 36 via Core Engine