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Compound Detail

CHEMBL2316747

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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316747
Phase Preclinical
Structure Type MOL
InChI Key APIXGBAHHCHXMO-WWZJJOFDSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

635.8
MW (Da)
3.24
ALogP
8
HBA
4
HBD
155.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
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 -0.54

Activity Summary

IC50 1 meas. best 5.64
Ki 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 22.0 nM 7.66 Inhibition of SARS coronavirus 3C-like protease R188I mutant using Dabcyl- KTSAV... 23245752
Unchecked IC50 = 2300.0 nM 5.64 Inhibition of SARS coronavirus 3C-like protease R188I mutant using H-TSAVLQSGFRK... 23245752

Literature References

PubMed DOI Target Context # Activities
23245752 10.1016/j.bmc.2012.11.017 Unchecked 2

Data from ChEMBL 36 via Core Engine