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Compound Detail

CHEMBL504741

PHYSALIN A
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C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3[C@H](O)C=C2CC=CC(=O)[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504741
Name PHYSALIN A
Phase Preclinical
Structure Type MOL
InChI Key VELDODQHYQSJOF-RPKVKFPNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

526.5
MW (Da)
0.43
ALogP
10
HBA
3
HBD
156.7
PSA (Ų)
0.23
QED
1
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 C28H30O10
MW 526.54
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.70

Activity Summary

IC50 3 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.59 5.59 2570.0 1
HT-1080
CHEMBL614580
 IC50 4.97 4.97 10700.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.64 22700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 2570.0 nM 5.59 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18348534
HT-1080 IC50 = 10700.0 nM 4.97 Cytotoxicity against human HT1080 cells assessed as growth inhibition after 24 h... 23647462
Unchecked IC50 = 22700.0 nM 4.64 Inhibition of TNFalpha-induced NF-kappaB activation (unknown origin) expressed i... 24900739

Literature References

PubMed DOI Target Context # Activities
23647462 10.1021/np400017k HT-1080 59
23647462 10.1021/np400017k PBMC 2
24900739 10.1021/ml400144e NF-kappa-B inhibitor alpha 2
18348534 10.1021/np700713r RAW264.7 1
23647462 10.1021/np400017k HL-60 1
23647462 10.1021/np400017k MCF7 1
23647462 10.1021/np400017k A-431 1
23647462 10.1021/np400017k HCT-116 1
23647462 10.1021/np400017k U-937 1
23647462 10.1021/np400017k A549 1
23647462 10.1021/np400017k HeLa 1
23647462 10.1021/np400017k HepG2 1
23647462 10.1021/np400017k NON-PROTEIN TARGET 1
24900739 10.1021/ml400144e Unchecked 1

Data from ChEMBL 36 via Core Engine