PLUMBAGIN

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: YAS4TBQ4OQ

Structure
InChI Key VCMMXZQDRFWYSE-UHFFFAOYSA-N
Smile CC1=CC(=O)c2c(O)cccc2C1=O
InChI
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8O3
Molecular Weight 188.18
AlogP 1.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 54.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- 2770 - 2560 51-86
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- 2460 - 2360 55
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- 6150 - - 40
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 12
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 11
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 10
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 15
Enzyme Hydrolase
- - - - 10
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 14000 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase unique family
- - - - 60
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 30800 - - -
Enzyme Oxidoreductase
- 28000-28000 - - -
Enzyme Phosphatase Protein Phosphatase Serine/threonine/tyrosine protein phosphatase
- 3100 - - -
Enzyme Transferase
- 60 - - -
Epigenetic regulator Reader Bromodomain
- 2000-20000 2000 - -
Epigenetic regulator Writer Histone acetyltransferase GNAT family
- 50000 - - -
Epigenetic regulator Writer Histone acetyltransferase p300/CBP family
- 2000-20000 2000 - -
Ion channel Voltage-gated ion channel Transient receptor potential channel
460 - - - -
Other cytosolic protein
- 6300 - - -
Transcription factor
- - - - 58
Unclassified protein
- 290-3800 - - 87-92

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 8273
ChEMBL CHEMBL295316
EPA CompTox DTXSID8075413
FDA SRS YAS4TBQ4OQ
Guide to Pharmacology 7003
KEGG C10387
PDB 90R
SureChEMBL SCHEMBL34186
ZINC ZINC000000058187
CONTENTS