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Compound Detail

CHEMBL465202

SARGACHROMANO D
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CC(C)=C[C@@H](O)[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465202
Name SARGACHROMANO D
Phase Preclinical
Structure Type MOL
InChI Key YIWOAJFKIIOXPS-RYZLOPLISA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
5.93
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H40O4
MW 428.61
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 2.77

Activity Summary

EC50 2 meas. best 5.79
IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.79 5.4 1620.0 2
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1
BV-2
CHEMBL614781
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1620.0 nM 5.79 Antagonist activity at New Zealand rabbit L-type calcium channel assessed as dil... 28720331
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of porcine cerebral cortex Na+/K+ ATPase by spectrophotometry 21377877
Unchecked EC50 = 9800.0 nM 5.01 Antagonist activity at New Zealand rabbit endothelin A/B2 receptor assessed as d... 28720331
BV-2 IC50 = 23000.0 nM 4.64 Anti-neuroinflammatory activity in LPS-induced mouse BV-2 cells assessed as inhi... 37137291

Literature References

PubMed DOI Target Context # Activities
28720331 10.1016/j.bmc.2017.07.002 Rattus norvegicus 4
28720331 10.1016/j.bmc.2017.07.002 Unchecked 3
37137291 10.1021/acs.jnatprod.3c00087 BV-2 2
15921416 10.1021/np058003i Radical scavenging activity 1
21377877 10.1016/j.bmcl.2011.02.035 Isocitrate lyase 1
21377877 10.1016/j.bmcl.2011.02.035 Unchecked 1
21377877 10.1016/j.bmcl.2011.02.035 Staphylococcus aureus 1
21377877 10.1016/j.bmcl.2011.02.035 Bacillus subtilis 1
21377877 10.1016/j.bmcl.2011.02.035 Micrococcus luteus 1
21377877 10.1016/j.bmcl.2011.02.035 Proteus vulgaris 1
21377877 10.1016/j.bmcl.2011.02.035 Salmonella typhimurium 1
21377877 10.1016/j.bmcl.2011.02.035 Escherichia coli 1
21377877 10.1016/j.bmcl.2011.02.035 Candida albicans 1
21377877 10.1016/j.bmcl.2011.02.035 Aspergillus fumigatus 1
21377877 10.1016/j.bmcl.2011.02.035 Trichophyton rubrum 1
21377877 10.1016/j.bmcl.2011.02.035 Trichophyton mentagrophytes 1

Data from ChEMBL 36 via Core Engine