CHLOROGENIC ACID

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 318ADP12RI

Structure
InChI Key CWVRJTMFETXNAD-JUHZACGLSA-N
Smile O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O9
Molecular Weight 354.31
AlogP -0.65
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 164.75
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 31300-87800 - - 59.7-87.7
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 12
Enzyme Oxidoreductase
- 300-8029 - - 7.78
Enzyme Phosphatase Protein Phosphatase Serine/threonine/tyrosine protein phosphatase
- - - - 30.5
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 100-11100 - 15100 28.4
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 480000 - - -
Enzyme Protease Cysteine protease
- 480000 - - -
Enzyme Transferase
- - - - 11.29
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 375000 - 135 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 375000 - 135 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 375000 - 135 -25.08--9.4
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 375000 - 135 -
Membrane receptor
- 92900 - - -
Transcription factor
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 103.11
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC37 family of phosphosugar/phosphate exchangers
- 226000 - 260000 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glioblastoma 2 D005909 ClinicalTrials
Glucose Intolerance 2 D018149 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 202650-88-2
ChEBI 16112
ChEMBL CHEMBL284616
DrugBank DB12029
FDA SRS 318ADP12RI
Human Metabolome Database HMDB03164
KEGG C00852
PubChem 1794427
SureChEMBL SCHEMBL19466
ZINC ZINC000002138728
CONTENTS