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Compound Detail

CHEMBL4441971

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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 CHEMBL4441971
Phase Preclinical
Structure Type MOL
InChI Key QTGORSKTHIBLJT-FIVJMQNTSA-N
11
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

572.7
MW (Da)
3.05
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 C33H40N4O5
MW 572.71
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.04

Activity Summary

EC50 13 meas. best 9.4
IC50 12 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 9.4 7.35 0.4 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.75 6.63 180.0 5
enterovirus D68
CHEMBL613204
 EC50 6.32 6.32 480.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.19 6.19 640.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.16 6.16 700.0 1
Replicase polyprotein 1ab
CHEMBL5118
 IC50 6.15 6.15 710.0 1
Unchecked
CHEMBL612545
 IC50 6.15 5.8583 710.0 6
SARS-CoV
CHEMBL4303836
 EC50 5.85 5.7933 1400.0 3
Human coronavirus 229E
CHEMBL613837
 EC50 5.75 5.75 1800.0 1
Coronavirus
CHEMBL613732
 EC50 5.63 5.595 2350.0 2
Enterovirus A71
CHEMBL612436
 EC50 5.43 5.295 3700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Middle East respiratory syndrome-related coronavirus EC50 = 0.4 nM 9.4 Antiviral activity against Middle East respiratory syndrome coronavirus infected... 32045235
Replicase polyprotein 1ab IC50 = 180.0 nM 6.75 Inhibition of SARS-CoV-2 Main protease by FRET assay 37244162
Replicase polyprotein 1ab IC50 = 180.0 nM 6.75 Inhibition of SARS CoV-2 Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 p... 34798775
Replicase polyprotein 1ab IC50 = 180.0 nM 6.75 Inhibition of recombinant SARS-COV2 main protease 33486200
Replicase polyprotein 1ab IC50 = 180.0 nM 6.75 Inhibition of SARS-CoV-2 Main protease transfected in Escherichia coli BL21-Gold... 36169610
enterovirus D68 EC50 = 480.0 nM 6.32 Antiviral activity against Enterovirus D68 infected in HeLa Rh cells assessed as... 32045235
rhinovirus A2 EC50 = 640.0 nM 6.19 Antiviral activity against Human rhinovirus 2 infected in HeLa Rh cells assessed... 32045235
rhinovirus B14 EC50 = 700.0 nM 6.16 Antiviral activity against Human rhinovirus 14 infected in HeLa Rh cells assesse... 32045235
Replicase polyprotein 1ab IC50 = 710.0 nM 6.15 Inhibition of SARS-CoV-1 MPro 37244162
Unchecked IC50 = 710.0 nM 6.15 Inhibition of SARS CoV Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 pep... 34798775
Replicase polyprotein 1ab IC50 = 710.0 nM 6.15 Inhibition of SARS CoV-2 3CL protease 33186044
Unchecked IC50 = 710.0 nM 6.15 Inhibition of SARS CoV 3C-like protease 33618158
Unchecked IC50 = 710.0 nM 6.15 Inhibition of SARS coronavirus M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Edans)-N... 32045235
Unchecked IC50 = 950.0 nM 6.02 Inhibition of Corona virus B3 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
SARS-CoV EC50 = 1400.0 nM 5.85 Antiviral activity against SARS CoV infected in human Calu-3 cells assessed as r... 34798775
SARS-CoV EC50 = 1400.0 nM 5.85 Antiviral activity against SARS coronavirus infected in HuH7 cells expressing T7... 32045235
Unchecked IC50 = 1690.0 nM 5.77 Inhibition of Enterovirus A71 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... 32045235
Human coronavirus 229E EC50 = 1800.0 nM 5.75 Antiviral activity against Human coronavirus 229E infected in HuH7 cells express... 32045235
SARS-CoV EC50 = 2100.0 nM 5.68 Antiviral activity against SARS coronavirus infected in Vero E6 cells assessed a... 32045235
Coronavirus EC50 = 2350.0 nM 5.63 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 Unchecked 5
32045235 10.1021/acs.jmedchem.9b01828 ADMET 3
32045235 10.1021/acs.jmedchem.9b01828 Enterovirus A71 2
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 2
32045235 10.1021/acs.jmedchem.9b01828 Middle East respiratory syndrome-related coronavirus 2
32045235 10.1021/acs.jmedchem.9b01828 SARS-CoV 2
32045235 10.1021/acs.jmedchem.9b01828 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
33186044 10.1021/acs.jmedchem.0c01140 Replicase polyprotein 1ab 1
36169610 10.1021/acs.jmedchem.2c01005 Replicase polyprotein 1ab 1
33486200 10.1016/j.ejmech.2021.113157 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 1
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV 1

Data from ChEMBL 36 via Core Engine