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Compound Detail

CHEMBL2387714

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COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(CCCC(C)(C)O)O4)O2)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387714
Phase Preclinical
Structure Type MOL
InChI Key DHYMKZKAVOUQFT-HSYKDVHTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
4.85
ALogP
8
HBA
3
HBD
114.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H34O8
MW 486.56
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 1.99

Activity Summary

IC50 1 meas. best 4.9
Ki 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.9 4.9 12500.0 1
Unchecked
CHEMBL612545
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12500.0 nM 4.9 Inhibition of SARS coronavirus papain-like protease (1541 to 1855 amino acids) e... 23623680
Unchecked Ki = 13000.0 nM 4.89 Mixed-type of inhibition of SARS coronavirus papain-like protease (1541 to 1855 ... 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