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Compound Detail

CHEMBL5286815

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CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286815
Phase Preclinical
Structure Type MOL
InChI Key NLQLHNHRQGQHQD-IRXDYDNUSA-N
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
-0.50
ALogP
5
HBA
4
HBD
133.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O4
MW 385.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.17

Activity Summary

EC50 2 meas. best 4.39
Kd 2 meas. best 6.19
IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 Kd 6.19 6.045 640.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.6 5.6 2510.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 4.39 4.285 40300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Kd = 640.0 nM 6.19 Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro expressed... 36332548
Replicase polyprotein 1ab Kd = 1260.0 nM 5.9 Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfect... 36332548
Replicase polyprotein 1ab IC50 = 2510.0 nM 5.6 Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in ... 36332548
SARS-CoV-2 EC50 = 40300.0 nM 4.39 Antiviral activity against SARS-CoV-2 NVDBB-2220 infected in African green monke... 36332548
SARS-CoV-2 EC50 = 66100.0 nM 4.18 Antiviral activity against SARS-CoV-2 UC-1074 infected in African green monkey V... 36332548

Literature References

PubMed DOI Target Context # Activities
36332548 10.1016/j.ejmech.2022.114857 Replicase polyprotein 1ab 7
36332548 10.1016/j.ejmech.2022.114857 SARS-CoV-2 3
36332548 10.1016/j.ejmech.2022.114857 Vero 2
36332548 10.1016/j.ejmech.2022.114857 Human betaherpesvirus 5 2
36332548 10.1016/j.ejmech.2022.114857 Human alphaherpesvirus 3 2
36332548 10.1016/j.ejmech.2022.114857 No relevant target 1
36332548 10.1016/j.ejmech.2022.114857 Unchecked 1

Data from ChEMBL 36 via Core Engine