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Quick search ChEMBL 36
Compound Detail

CHEMBL446850

PHELLIGRIDIN A
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Cc1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446850
Name PHELLIGRIDIN A
Phase Preclinical
Structure Type MOL
InChI Key AQXTXYPAJZSNIZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
1.62
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.47
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 C13H8O6
MW 260.20
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.99

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.96 6.96 109.0 1
Bel-7402
CHEMBL614279
 IC50 6.96 6.96 110.0 1
BGC-823
CHEMBL614526
 IC50 6.74 6.74 181.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 109.0 nM 6.96 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 15165144
Bel-7402 IC50 = 110.0 nM 6.96 Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay 15165144
BGC-823 IC50 = 181.0 nM 6.74 Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay 15165144

Literature References

PubMed DOI Target Context # Activities
15165144 10.1021/np030505d A549 1
15165144 10.1021/np030505d BGC-823 1
15165144 10.1021/np030505d MCF7 1
15165144 10.1021/np030505d Bel-7402 1
15165144 10.1021/np030505d KETR3 1
15165144 10.1021/np030505d HCT-8 1

Data from ChEMBL 36 via Core Engine