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Compound Detail

CHEMBL520568

PHELLIGRIDIN C
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O=c1oc2cc(/C=C/c3ccc(O)cc3)oc(=O)c2c2cc(O)c(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520568
Name PHELLIGRIDIN C
Phase Preclinical
Structure Type MOL
InChI Key PHNDPMPVQSECSJ-ZZXKWVIFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
3.19
ALogP
7
HBA
3
HBD
121.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H12O7
MW 364.31
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness 1.10

Activity Summary

IC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 8.0 8.0 10.0 1
A549
CHEMBL392
 IC50 7.92 7.92 12.0 1
MCF7
CHEMBL387
 IC50 7.14 7.14 72.0 1
KETR3
CHEMBL614637
 IC50 7.03 7.03 94.0 1
HCT-8
CHEMBL613510
 IC50 6.9 6.9 126.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 10.0 nM 8.0 Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay 15165144
A549 IC50 = 12.0 nM 7.92 Cytotoxicity against human A549 cells after 96 hrs by MTT assay 15165144
MCF7 IC50 = 72.0 nM 7.14 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 15165144
KETR3 IC50 = 94.0 nM 7.03 Cytotoxicity against human Ketr3 cells after 96 hrs by MTT assay 15165144
HCT-8 IC50 = 126.0 nM 6.9 Cytotoxicity against human HCT8 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