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Compound Detail

CHEMBL2387712

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COc1ccc([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(CCCC(C)(C)O)O4)O2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387712
Phase Preclinical
Structure Type MOL
InChI Key JKVINBILQDMNEH-DQUNLGLBSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.84
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H32O7
MW 456.54
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 2.10

Activity Summary

IC50 1 meas. best 5.21
Ki 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3500.0 nM 5.46 Mixed-type of inhibition of SARS coronavirus papain-like protease (1541 to 1855 ... 23623680
Unchecked IC50 = 6100.0 nM 5.21 Inhibition of SARS coronavirus papain-like protease (1541 to 1855 amino acids) e... 23623680

Literature References

PubMed DOI Target Context # Activities
23623680 10.1016/j.bmc.2013.03.027 Unchecked 3
28968119 10.1021/acs.jnatprod.7b00325 Neutrophil elastase 2

Data from ChEMBL 36 via Core Engine