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Compound Detail

CHEMBL1096216

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CCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)C[C@H]1OC(=O)c1ccccc1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096216
Phase Preclinical
Structure Type MOL
InChI Key KBXOCBVKFIYVKH-BTHANARXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

580.7
MW (Da)
4.46
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H44O8
MW 580.72
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.27

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 8.0 8.0 10.0 1
MT4
CHEMBL388
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 10.0 nM 8.0 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 20192236
MT4 IC50 = 4400.0 nM 5.36 Cytotoxicity against human MT4 cells by CellTitre-Glo luminescent assay 23611151

Literature References

PubMed DOI Target Context # Activities
20192236 10.1021/np9005053 RAW264.7 1
23611151 10.1021/np300815t MT4 1
23611151 10.1021/np300815t Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine