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Compound Detail

CHEMBL241613

ETHYL ROSMARINATE
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CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241613
Name ETHYL ROSMARINATE
Phase Preclinical
Structure Type MOL
InChI Key ROJRNQOAUDCMES-KRZKXXONSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.24
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O8
MW 388.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.86

Activity Summary

IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.37 5.37 4300.0 1
Unchecked
CHEMBL612545
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 4300.0 nM 5.37 Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed a... 31747281
Unchecked IC50 = 91000.0 nM 4.04 Inhibition of p56lck SH2 domain by ELISA 17418581

Literature References

PubMed DOI Target Context # Activities
21530248 10.1016/j.bmcl.2011.02.002 HepG2 3
17418581 10.1016/j.bmc.2006.06.059 Unchecked 1
17418581 10.1016/j.bmc.2006.06.059 Jurkat 1
17418581 10.1016/j.bmc.2006.06.059 No relevant target 1
21530248 10.1016/j.bmcl.2011.02.002 Unchecked 1
31747281 10.1021/acs.jnatprod.9b00697 RAW264.7 1

Data from ChEMBL 36 via Core Engine