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Compound Detail

CHEMBL499043

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C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499043
Phase Preclinical
Structure Type MOL
InChI Key GSBCCWIIKCFQKI-ZWKOTPCHSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
5.63
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.37
QED
1
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 C23H32O4
MW 372.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.13

Activity Summary

IC50 7 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 IC50 4.81 4.7586 15500.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 IC50 = 15500.0 nM 4.81 Antiviral activity against SARS-CoV-2 variant Omicron BA.1 infected in African g... 37402317
SARS-CoV-2 IC50 = 15900.0 nM 4.8 Antiviral activity against SARS-CoV-2 variant Delta infected in African green mo... 37402317
SARS-CoV-2 IC50 = 16600.0 nM 4.78 Antiviral activity against SARS-CoV-2 variant Omicron BA.2 infected in African g... 37402317
SARS-CoV-2 IC50 = 18400.0 nM 4.74 Antiviral activity against SARS-CoV-2 Italian strain PV10734 infected in African... 37402317
SARS-CoV-2 IC50 = 18600.0 nM 4.73 Antiviral activity against SARS-CoV-2 variant Omicron BA.5 infected in African g... 37402317
SARS-CoV-2 IC50 = 18600.0 nM 4.73 Antiviral activity against SARS-CoV-2 variant Omicron BA.3 infected in African g... 37402317
SARS-CoV-2 IC50 = 19000.0 nM 4.72 Antiviral activity against SARS-CoV-2 variant Omicron BA.4 infected in African g... 37402317

Literature References

PubMed DOI Target Context # Activities
37402317 10.1021/acs.jnatprod.3c00111 SARS-CoV-2 28
18681481 10.1021/np8002673 Staphylococcus aureus 6
37402317 10.1021/acs.jnatprod.3c00111 Vero C1008 1
37402317 10.1021/acs.jnatprod.3c00111 ADMET 1
37402317 10.1021/acs.jnatprod.3c00111 No relevant target 1

Data from ChEMBL 36 via Core Engine