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Quick search ChEMBL 36
Compound Detail

CHEMBL1360563

HEMATEIN
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O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1360563
Name HEMATEIN
Phase Preclinical
Structure Type MOL
InChI Key HLUCICHZHWJHLL-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
1.33
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O6
MW 300.27
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.48

Activity Summary

IC50 9 meas. best 5.92
EC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.92 5.835 1200.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 5.44 5.44 3600.0 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 5.33 5.145 4700.0 2
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 IC50 5.12 4.73 7600.0 2
Angiotensin-converting enzyme 2
CHEMBL3736
 IC50 5.0 5.0 10000.0 1
Thiosulfate sulfurtransferase
CHEMBL4295835
 IC50 4.92 4.92 12000.0 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 4.52 4.52 30400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 1200.0 nM 5.92 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30852084
GroEL/GroES IC50 = 1800.0 nM 5.75 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30852084
HSP60/HSP10 IC50 = 3600.0 nM 5.44 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30852084
G-protein coupled receptor 35 EC50 = 4700.0 nM 5.33 Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TE... 24900447
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 6500.0 nM 5.19 Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with t... -
Unchecked IC50 = 7600.0 nM 5.12 Inhibition of porcine heart malate dehydrogenase preincubated for 5 min followed... 34812616
Angiotensin-converting enzyme 2 IC50 = 10000.0 nM 5.0 Inhibition of recombinant SARS-COV2 His-tagged S-RBD binding to recombinant huma... 34812616
G-protein coupled receptor 35 EC50 = 11100.0 nM 4.96 Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic... 24900447
Thiosulfate sulfurtransferase IC50 = 12000.0 nM 4.92 Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodane... 30852084
G-protein coupled receptor 35 IC50 = 30400.0 nM 4.52 Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of... 24900447
Unchecked IC50 = 46000.0 nM 4.34 Inhibition of native soluble pig heart MDH assessed as reduction in MDH enzyme a... 30852084

Literature References

PubMed DOI Target Context # Activities
24900447 10.1021/ml2003058 G-protein coupled receptor 35 6
30852084 10.1016/j.bmcl.2019.02.028 Unchecked 5
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 4
34812616 10.1021/acs.jmedchem.1c01547 Unchecked 4
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
30852084 10.1016/j.bmcl.2019.02.028 Thiosulfate sulfurtransferase 1
30852084 10.1016/j.bmcl.2019.02.028 HSP60/HSP10 1
30852084 10.1016/j.bmcl.2019.02.028 Chaperonin GroEL 1
34812616 10.1021/acs.jmedchem.1c01547 Angiotensin-converting enzyme 2 1

Data from ChEMBL 36 via Core Engine