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Compound Detail

CHEMBL448350

PHASEOLIN
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CC1(C)C=Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@H]32)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448350
Name PHASEOLIN
Phase Preclinical
Structure Type MOL
InChI Key LWTDZKXXJRRKDG-KXBFYZLASA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.19
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.79
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 C20H18O4
MW 322.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.95

Activity Summary

IC50 3 meas. best 5.12
Ki 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 5.32 5.32 4840.0 1
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7500.0 1
Sialidase
CHEMBL1075100
 IC50 4.5 4.5 31400.0 1
Sialidase
CHEMBL5189
 IC50 4.47 4.47 33550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 4840.0 nM 5.32 Competitive inhibition of Clostridium perfringens neuraminidase 20363636
Unchecked IC50 = 7500.0 nM 5.12 Inhibition of melanin synthesis in NHEM after 24 hrs by liquid scintillation 19102656
Sialidase IC50 = 31400.0 nM 4.5 Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA ... 20363636
Sialidase IC50 = 33550.0 nM 4.47 Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-... 20363636

Literature References

PubMed DOI Target Context # Activities
20363636 10.1016/j.bmc.2010.03.005 Sialidase 11
36938984 10.1021/acs.jnatprod.2c00909 Unchecked 2
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
8254349 10.1021/np50099a012 Penicillium crustosum 1
37625387 10.1021/acs.jnatprod.3c00099 Xanthine dehydrogenase/oxidase 1
28140583 10.1021/acs.jnatprod.6b00783 MCF7 1
28140583 10.1021/acs.jnatprod.6b00783 A549 1
28140583 10.1021/acs.jnatprod.6b00783 HepG2 1
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 1
28140583 10.1021/acs.jnatprod.6b00783 RAW264.7 1
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 1
8254349 10.1021/np50099a012 Cyberlindnera jadinii 1
8254349 10.1021/np50099a012 Mucor mucedo 1
19102656 10.1021/np800535g ADMET 1
19102656 10.1021/np800535g Unchecked 1
8254349 10.1021/np50099a012 Staphylococcus aureus 1
8254349 10.1021/np50099a012 Bacillus subtilis 1
8254349 10.1021/np50099a012 Escherichia coli 1
8254349 10.1021/np50099a012 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine