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Compound Detail

CHEMBL451364

EREMANTHIN
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C=C1CC[C@H]2C(C)=CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451364
Name EREMANTHIN
Phase Preclinical
Structure Type MOL
InChI Key BWRZDLYJNURUHS-XUXIUFHCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
3.02
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.36
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 C15H18O2
MW 230.31
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 3.36

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of killing activity of CD8+ specific mouse CTL-OE4 cells 9917276
A549 IC50 = 46000.0 nM 4.34 Inhibition of IL-1-beta-induced ICAM1 expression in human A549 cells 9917276

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9448-5 Rattus norvegicus 5
9917276 10.1021/np980092u Unchecked 1
9917276 10.1021/np980092u A549 1

Data from ChEMBL 36 via Core Engine