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Compound Detail

CHEMBL358279

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358279
Phase Preclinical
Structure Type MOL
InChI Key NTNYHMJYSGPGCQ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
2.67
ALogP
3
HBA
1
HBD
80.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O3
MW 330.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 8.4
Ki 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus A protease
CHEMBL2857
 IC50 8.4 8.4 4.0 1
Human rhinovirus A protease
CHEMBL2857
 Ki 8.4 8.4 4.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.35 6.935 45.0 2
Unchecked
CHEMBL612545
 IC50 7.35 7.35 45.0 1
Replicase polyprotein 1a
CHEMBL3927
 Ki 6.92 6.92 120.0 2
Replicase polyprotein 1a
CHEMBL3927
 IC50 6.43 6.43 370.0 1
Papain
CHEMBL4779
 IC50 4.96 4.96 11000.0 1
Chymotrypsinogen B
CHEMBL4796
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus A protease IC50 = 4.0 nM 8.4 Inhibition of human rhinovirus 14 3C protease 16759084
Human rhinovirus A protease Ki = 4.0 nM 8.4 Inhibition of human rhinovirus 3C protease 8978838
Unchecked IC50 = 45.0 nM 7.35 Inhibition of SARS CoV2 C-terminal His6-tagged 3CL protease expressed in Escheri... 32798789
Replicase polyprotein 1ab IC50 = 45.0 nM 7.35 Inhibition of N-terminal full length SARS-CoV-2 Main protease using Thr-Ser-Ala-... 37244162
Replicase polyprotein 1a Ki = 120.0 nM 6.92 Inhibition of SARS CoV 3C-like protease 16759084
Replicase polyprotein 1a Ki = 120.23 nM 6.92 Inhibition of SARS CoV 3C-like protease 16759084
Replicase polyprotein 1ab IC50 = 300.0 nM 6.52 Inhibition of SARS-CoV-2 MPro using MCAAVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate in... 37859715
Replicase polyprotein 1a IC50 = 370.0 nM 6.43 Inhibition of SARS CoV 3C-like protease 16759084
Papain IC50 = 11000.0 nM 4.96 Inhibition of papain 16759084
Chymotrypsinogen B IC50 = 34000.0 nM 4.47 Inhibition of chymotrypsin 16759084

Literature References

PubMed DOI Target Context # Activities
37859715 10.1039/d3md00306j Replicase polyprotein 1ab 4
16759084 10.1021/jm0602357 Replicase polyprotein 1a 3
8978838 10.1021/jm960603e HeLa 2
37859715 10.1039/d3md00306j Vero C1008 2
8978838 10.1021/jm960603e Human rhinovirus A protease 1
16759084 10.1021/jm0602357 Papain 1
16759084 10.1021/jm0602357 Chymotrypsinogen B 1
16759084 10.1021/jm0602357 Trypsin 1
16759084 10.1021/jm0602357 Human rhinovirus A protease 1
32798789 10.1016/j.ejmech.2020.112702 Unchecked 1
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine