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Compound Detail

CHEMBL493032

ETHYL HEMATOMMATE
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CCOC(=O)c1c(C)cc(O)c(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493032
Name ETHYL HEMATOMMATE
Phase Preclinical
Structure Type MOL
InChI Key HUXJGSHUVDWZAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

224.2
MW (Da)
1.40
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.60
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 C11H12O5
MW 224.21
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.93

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PMNL
CHEMBL613706
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PMNL IC50 = 40000.0 nM 4.4 Inhibition of LTB4 biosynthesis in A-23187-stimulated bovine PMNL cells 10395494

Literature References

PubMed DOI Target Context # Activities
21351753 10.1021/jf1049613 Globisporangium debaryanum 4
21351753 10.1021/jf1049613 Pythium aphanidermatum 4
21351753 10.1021/jf1049613 Fusarium udum 4
21351753 10.1021/jf1049613 Macrophomina phaseolina 4
21351753 10.1021/jf1049613 Rhizoctonia solani 4
21351753 10.1021/jf1049613 Athelia rolfsii 4
10395494 10.1021/np9803777 Unchecked 2
10395495 10.1021/np980378z HaCaT 2
10395494 10.1021/np9803777 PMNL 1
10395494 10.1021/np9803777 Radical scavenging activity 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1

Data from ChEMBL 36 via Core Engine