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Compound Detail

CHEMBL71358

SESALIN
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CC1(C)C=Cc2c(ccc3ccc(=O)oc23)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71358
Name SESALIN
Phase Preclinical
Structure Type MOL
InChI Key QUVCQYQEIOLHFZ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.98
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12O3
MW 228.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 2.37

Activity Summary

EC50 4 meas. best 5.67
IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 5.67 5.67 2120.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.46 5.46 3500.0 2
Neutrophil
CHEMBL5314326
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 2137.96 nM 5.67 Vasorelaxant activity in U46619-induced preconstricted rat endothelium-intact ma... 37149230
Rattus norvegicus EC50 = 2120.0 nM 5.67 Vasorelaxant activity in U46619-induced preconstricted rat endothelium-intact ma... 37149230
Human immunodeficiency virus 1 EC50 = 3500.0 nM 5.46 Anti-HIV activity in acutely infected H9 lymphocytes. 7525962
Human immunodeficiency virus 1 EC50 = 3500.0 nM 5.46 Antiviral activity against HIV-1 infected in human H9 cells 27484512
Neutrophil IC50 = 4700.0 nM 5.33 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB... 29975532

Literature References

PubMed DOI Target Context # Activities
10543892 10.1021/np990048u Salmonella typhimurium 6
8021652 10.1021/np50106a013 Saccharomyces cerevisiae 4
37149230 10.1016/j.bmcl.2023.129311 Rattus norvegicus 3
37149230 10.1016/j.bmcl.2023.129311 BV-2 2
29975532 10.1021/acs.jnatprod.7b00938 Neutrophil 2
22222157 10.1016/j.bmc.2011.12.002 Beta-secretase 1 2
37149230 10.1016/j.bmcl.2023.129311 Unchecked 2
7525962 10.1021/jm00049a014 Human immunodeficiency virus 1 2
15679322 10.1021/np0497447 Escherichia coli 1
21985060 10.1021/np2004825 Vero 1
21985060 10.1021/np2004825 Trypanosoma brucei brucei 1
21985060 10.1021/np2004825 Plasmodium falciparum 1
15679322 10.1021/np0497447 Klebsiella pneumoniae 1
15679322 10.1021/np0497447 Proteus mirabilis 1
15679322 10.1021/np0497447 Enterobacter cloacae 1
15679322 10.1021/np0497447 Pseudomonas aeruginosa 1
15679322 10.1021/np0497447 Staphylococcus epidermidis 1
15679322 10.1021/np0497447 Staphylococcus aureus 1
8021652 10.1021/np50106a013 Vero 1
- 10.1021/np50015a016 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine