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Compound Detail

CHEMBL470046

PHELLIGRIDIN B
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COC(=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470046
Name PHELLIGRIDIN B
Phase Preclinical
Structure Type MOL
InChI Key ONQOQEBOMCDRPX-DUXPYHPUSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

304.2
MW (Da)
1.71
ALogP
7
HBA
3
HBD
117.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O7
MW 304.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.04

Activity Summary

IC50 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 7.3 7.3 50.0 1
HCT-8
CHEMBL613510
 IC50 6.86 6.86 139.0 1
MCF7
CHEMBL387
 IC50 6.84 6.84 143.0 1
BGC-823
CHEMBL614526
 IC50 6.84 6.84 146.0 1
KETR3
CHEMBL614637
 IC50 6.84 6.84 144.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 50.0 nM 7.3 Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay 15165144
HCT-8 IC50 = 139.0 nM 6.86 Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay 15165144
BGC-823 IC50 = 146.0 nM 6.84 Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay 15165144
MCF7 IC50 = 143.0 nM 6.84 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 15165144
KETR3 IC50 = 144.0 nM 6.84 Cytotoxicity against human Ketr3 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