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Compound Detail

CHEMBL42624

PHYSCION
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COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42624
Name PHYSCION
Phase Preclinical
Structure Type MOL
InChI Key FFWOKTFYGVYKIR-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.19
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O5
MW 284.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.92

Activity Summary

IC50 11 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.82 5.82 1500.0 1
NCI-H157
CHEMBL614783
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.27 4.925 5320.0 2
Neutrophil elastase
CHEMBL248
 IC50 5.21 5.21 6200.0 1
HCT-116
CHEMBL394
 IC50 4.72 4.72 19000.0 1
Tissue alpha-L-fucosidase
CHEMBL3545
 IC50 4.5 4.5 32000.0 1
HepG2
CHEMBL395
 IC50 4.11 4.11 77300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33691166
NCI-H157 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human NCI-H157 cells assessed as reduction in... 33691166
Unchecked IC50 = 5320.0 nM 5.27 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using maltose as substr... 31927314
Neutrophil elastase IC50 = 6200.0 nM 5.21 Compound was tested for the enzyme inhibitory activity against Human Leukocyte E... 1578486
HCT-116 IC50 = 19000.0 nM 4.72 Cytotoxicity against MDR1 Pgp under-expressing human HCT116 cells after 24 hrs b... 17949858
Unchecked IC50 = 26430.0 nM 4.58 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG as substrate... 31927314
Tissue alpha-L-fucosidase IC50 = 32000.0 nM 4.5 Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated f... 31927314
HepG2 IC50 = 77300.0 nM 4.11 Cytotoxicity against MDR1 Pgp overexpressing human HepG2 cells after 24 hrs by M... 17949858

Literature References

PubMed DOI Target Context # Activities
20205209 10.1002/ps.1933 Hordeum vulgare 18
18556196 10.1016/j.bmcl.2008.05.109 Unchecked 5
- 10.1016/S0367-326X(01)00280-5 Spodoptera litura 4
8350094 10.1021/np50096a018 Platelet 4
- 10.1016/S0367-326X(01)00280-5 Henosepilachna vigintioctopunctata 4
2213033 10.1021/np50069a014 NON-PROTEIN TARGET 3
23683594 10.1016/j.bmcl.2013.04.059 Molecular identity unknown 3
11459643 10.1016/s0960-894x(01)00318-3 Estrogen receptor 3
20205209 10.1002/ps.1933 Blumeria hordei 3
24549242 10.1016/j.ejmech.2014.01.046 Hepatitis B virus 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7494143 10.1021/np50123a005 Unchecked 2
17220400 10.1128/aac.00999-06 Streptococcus mutans 2
33691166 10.1016/j.bmcl.2021.127915 A549 2
19463000 10.1021/jm9003297 P2Y purinoceptor 12 2
16499321 10.1021/np050407n Unchecked 2
33691166 10.1016/j.bmcl.2021.127915 NCI-H157 2
1578486 10.1021/jm00087a014 Neutrophil elastase 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
31927314 10.1016/j.ejmech.2020.112034 Unchecked 2

Data from ChEMBL 36 via Core Engine