Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2365410

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2365410
Phase Preclinical
Structure Type MOL
InChI Key BSPZFJDYQHDZNR-ASPXRTSYSA-N
8
Targets
27
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
0.54
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N3O8S
MW 485.56
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.25

Activity Summary

IC50 26 meas. best 9.16
EC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 9.16 9.08 0.7 2
Unchecked
CHEMBL612545
 IC50 9.0 7.2736 1.0 11
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.92 7.7533 12.0 6
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 7.8 7.8 16.0 1
Replicase polyprotein 1ab
CHEMBL4888440
 IC50 7.7 7.67 20.0 2
Human coronavirus 229E
CHEMBL613837
 IC50 7.4 7.4 40.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 6.8 6.8 160.0 1
Replicase polyprotein 1a
CHEMBL3927
 IC50 6.79 6.79 161.0 2
Unchecked
CHEMBL612545
 EC50 5.47 5.47 3370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 0.6918 nM 9.16 Inhibition of human Cathepsin L using HiLyte Fluor488TM as substrate pre-incubat... 36796300
Procathepsin L IC50 = 1.0 nM 9.0 Inhibition of human Cathepsin L using HiLyte Fluor488TM as substrate pre-incubat... 36796300
Unchecked IC50 = 1.0 nM 9.0 Inhibition of human cathepsin 1 using QXL520/HiLyteFlour 488 as substrate preinc... 39068863
Replicase polyprotein 1ab IC50 = 12.02 nM 7.92 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1ab IC50 = 12.0 nM 7.92 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Unchecked IC50 = 16.0 nM 7.8 Inhibition of human Calpain-1 using DABCYL-TPLKSPPPSPR-EDANS fluorogenic peptide... 36796300
Calpain-1 catalytic subunit IC50 = 16.0 nM 7.8 Inhibition of human calpain 1 using (DABCYL)-TPLKSPPPSPR-(EDANS) as substrate in... 39068863
Unchecked IC50 = 16.22 nM 7.79 Inhibition of human Calpain-1 using DABCYL-TPLKSPPPSPR-EDANS fluorogenic peptide... 36796300
Replicase polyprotein 1ab IC50 = 20.0 nM 7.7 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1ab IC50 = 20.0 nM 7.7 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 20.0 nM 7.7 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 22.91 nM 7.64 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 22.91 nM 7.64 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 22.91 nM 7.64 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Unchecked IC50 = 27.54 nM 7.56 Inhibition of hCoV-229E N-terminal 6His-SUMO-tagged 3CL protease expressed in Es... 36796300
Unchecked IC50 = 28.0 nM 7.55 Inhibition of hCoV-229E N-terminal 6His-SUMO-tagged 3CL protease expressed in Es... 36796300
Human coronavirus 229E IC50 = 40.0 nM 7.4 Antiviral activity against hCoV-229E infected in human Huh-7 cells assessed as i... 36796300
Unchecked IC50 = 46.77 nM 7.33 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Unchecked IC50 = 50.0 nM 7.3 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
SARS-CoV-2 IC50 = 160.0 nM 6.8 Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as inhibit... 36796300

Literature References

PubMed DOI Target Context # Activities
36796300 10.1016/j.ejmech.2023.115186 Unchecked 6
36796300 10.1016/j.ejmech.2023.115186 Replicase polyprotein 1ab 5
39068863 10.1016/j.ejmech.2024.116707 Unchecked 5
39068863 10.1016/j.ejmech.2024.116707 Replicase polyprotein 1ab 4
32738988 10.1016/j.bmcl.2020.127377 Unchecked 2
36796300 10.1016/j.ejmech.2023.115186 Replicase polyprotein 1a 2
36796300 10.1016/j.ejmech.2023.115186 Procathepsin L 2
36796300 10.1016/j.ejmech.2023.115186 SARS-CoV-2 1
36796300 10.1016/j.ejmech.2023.115186 Human coronavirus 229E 1
36724633 10.1016/j.ejmech.2023.115152 Replicase polyprotein 1ab 1
39068863 10.1016/j.ejmech.2024.116707 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine