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Compound Detail

CHEMBL218423

PHELLIGRIDIN D
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O=c1oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2c2cc(O)c(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218423
Name PHELLIGRIDIN D
Phase Preclinical
Structure Type MOL
InChI Key KKEIHFGUYDHUBS-HNQUOIGGSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
2.89
ALogP
8
HBA
4
HBD
141.3
PSA (Ų)
0.31
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 C20H12O8
MW 380.31
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 1.12

Activity Summary

IC50 11 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 8.1 8.1 8.0 1
A549
CHEMBL392
 IC50 7.8 7.8 16.0 1
MCF7
CHEMBL387
 IC50 7.43 7.43 37.0 1
KETR3
CHEMBL614637
 IC50 7.05 7.05 90.0 1
HCT-8
CHEMBL613510
 IC50 7.0 7.0 99.0 1
Neuraminidase
CHEMBL6135
 IC50 5.06 5.0033 8800.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.86 4.465 13700.0 2
Influenza A virus
CHEMBL613740
 IC50 4.61 4.61 24600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 8.0 nM 8.1 Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay 15165144
A549 IC50 = 16.0 nM 7.8 Cytotoxicity against human A549 cells after 96 hrs by MTT assay 15165144
MCF7 IC50 = 37.0 nM 7.43 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 15165144
KETR3 IC50 = 90.0 nM 7.05 Cytotoxicity against human Ketr3 cells after 96 hrs by MTT assay 15165144
HCT-8 IC50 = 99.0 nM 7.0 Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay 15165144
Neuraminidase IC50 = 8800.0 nM 5.06 Inhibition of recombinant Influenza A virus H1N1 neuraminidase 26077494
Neuraminidase IC50 = 10300.0 nM 4.99 Inhibition of recombinant Influenza A virus H3N2 neuraminidase 26077494
Neuraminidase IC50 = 10900.0 nM 4.96 Inhibition of recombinant Influenza A virus H5N1 neuraminidase 26077494
NON-PROTEIN TARGET IC50 = 13700.0 nM 4.86 ABTS radical scavenging activity 16908141
Influenza A virus IC50 = 24600.0 nM 4.61 Antiviral activity against Influenza A virus H1N1 infected in MDCK cells assesse... 26077494
NON-PROTEIN TARGET IC50 = 85500.0 nM 4.07 Antioxidant activity assessed as superoxide radical scavenging activity by xanth... 17980585

Literature References

PubMed DOI Target Context # Activities
26077494 10.1016/j.bmcl.2015.05.081 Neuraminidase 7
26077494 10.1016/j.bmcl.2015.05.081 Influenza A virus 2
17980585 10.1016/j.bmcl.2007.10.072 Unchecked 2
20708931 10.1016/j.bmcl.2010.07.093 NON-PROTEIN TARGET 2
15165144 10.1021/np030505d Bel-7402 1
26077494 10.1016/j.bmcl.2015.05.081 ADMET 1
26077494 10.1016/j.bmcl.2015.05.081 MDCK 1
26077494 10.1016/j.bmcl.2015.05.081 No relevant target 1
15165144 10.1021/np030505d HCT-8 1
15165144 10.1021/np030505d KETR3 1
16908141 10.1016/j.bmcl.2006.08.016 Unchecked 1
15165144 10.1021/np030505d MCF7 1
15165144 10.1021/np030505d BGC-823 1
15165144 10.1021/np030505d A549 1
17980585 10.1016/j.bmcl.2007.10.072 NON-PROTEIN TARGET 1
16908141 10.1016/j.bmcl.2006.08.016 NON-PROTEIN TARGET 1
16908141 10.1016/j.bmcl.2006.08.016 No relevant target 1

Data from ChEMBL 36 via Core Engine