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Compound Detail

CHEMBL5266148

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CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5266148
Phase Preclinical
Structure Type MOL
InChI Key PLVWMBFPIAQRHK-VXKWHMMOSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
2.89
ALogP
6
HBA
3
HBD
126.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N4O5
MW 482.58
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.77

Activity Summary

EC50 7 meas. best 6.31
IC50 5 meas. best 6.35
Ki 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 6.89 6.89 130.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.35 6.278 450.0 5
SARS-CoV-2
CHEMBL4303835
 EC50 6.31 6.2767 490.0 6
SARS-CoV
CHEMBL4303836
 EC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Ki = 130.0 nM 6.89 Binding affinity to SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) a... 37659195
Replicase polyprotein 1ab IC50 = 450.0 nM 6.35 Inhibition of SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main protease expressed in Esc... 36169610
Replicase polyprotein 1ab IC50 = 450.0 nM 6.35 Inhibition of SARS CoV-2 Main protease expressed in Escherichia coli BL21(DE3) b... 34798775
Replicase polyprotein 1ab IC50 = 450.0 nM 6.35 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... 37659195
Replicase polyprotein 1ab IC50 = 453.0 nM 6.34 Inhibition of SARS-CoV-2 main protease by cell based assay 38967785
SARS-CoV-2 EC50 = 490.0 nM 6.31 Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in African green mon... 34355175
SARS-CoV-2 EC50 = 490.0 nM 6.31 Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in African green mon... 36169610
SARS-CoV EC50 = 490.0 nM 6.31 Antiviral activity against SARS CoV USA-WA1/2020 infected in African green monke... 34798775
SARS-CoV-2 EC50 = 490.0 nM 6.31 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37244162
SARS-CoV-2 EC50 = 490.0 nM 6.31 Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... 37659195
SARS-CoV-2 EC50 = 490.0 nM 6.31 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37659195
SARS-CoV-2 EC50 = 780.0 nM 6.11 Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in African green mon... 36169610
Replicase polyprotein 1ab IC50 = 1000.0 nM 6.0 Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expr... 36651644

Literature References

PubMed DOI Target Context # Activities
36169610 10.1021/acs.jmedchem.2c01005 SARS-CoV-2 2
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 2
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 2
34355175 10.1039/D1MD00066G SARS-CoV-2 1
36169610 10.1021/acs.jmedchem.2c01005 Replicase polyprotein 1ab 1
36651644 10.1021/acs.jnatprod.2c00843 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV 1
34798775 10.1021/acs.jmedchem.1c00409 A549 1
34798775 10.1021/acs.jmedchem.1c00409 MDCK 1
34798775 10.1021/acs.jmedchem.1c00409 Caco-2 1
34798775 10.1021/acs.jmedchem.1c00409 Vero 1
37244162 10.1016/j.ejmech.2023.115491 SARS-CoV-2 1
38967785 10.1021/acs.jmedchem.4c00384 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine