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Compound Detail

CHEMBL2316746

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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316746
Phase Preclinical
Structure Type BOTH
InChI Key KSCRVOKQPYZBHZ-IXPOFIJOSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

635.8
MW (Da)
3.97
ALogP
8
HBA
4
HBD
155.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H41N5O6S
MW 635.79
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.36

Activity Summary

Ki 5 meas. best 8.39
IC50 3 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.39 8.08 4.1 4
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.84 7.84 14.5 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.03 7.03 94.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.1 nM 8.39 Inhibition of SARS coronavirus 3C-like protease R188I mutant using Dabcyl- KTSAV... 23245752
Unchecked Ki = 4.1 nM 8.39 Inhibition of recombinant C-terminal His-tagged SARS coronavirus 1 3CL protease ... 34313428
Unchecked Ki = 14.5 nM 7.84 Inhibition of recombinant C-terminal His-tagged SARS coronavirus 2 3CL protease ... 34313428
Replicase polyprotein 1ab Ki = 14.5 nM 7.84 Inhibition of SARS-CoV2 main protease 36503248
Unchecked Ki = 19.8 nM 7.7 Competitive inhibition of recombinant C-terminal His-tagged SARS coronavirus 2 3... 34313428
Replicase polyprotein 1ab IC50 = 94.0 nM 7.03 Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... 34271072
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of SARS coronavirus 3C-like protease R188I mutant using H-TSAVLQSGFRK... 23245752
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of SARS coronavirus 3CL protease R188I mutant using H-Thr-Ser-Ala-Val... 34271072

Literature References

PubMed DOI Target Context # Activities
34313428 10.1021/acs.jmedchem.1c00665 Unchecked 3
23245752 10.1016/j.bmc.2012.11.017 Unchecked 2
34271072 10.1016/j.bmcl.2021.128263 Replicase polyprotein 1ab 1
34271072 10.1016/j.bmcl.2021.128263 Unchecked 1
34313428 10.1021/acs.jmedchem.1c00665 SARS-CoV-2 1
36503248 10.1021/acs.jmedchem.2c00954 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine