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Compound Detail

CHEMBL1778158

SINOLIGNAN A
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COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778158
Name SINOLIGNAN A
Phase Preclinical
Structure Type MOL
InChI Key DPKLCDRVJXJAEF-TZGCRGLASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

618.6
MW (Da)
0.80
ALogP
14
HBA
3
HBD
177.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H34O14
MW 618.59
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 1.84

Activity Summary

IC50 2 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.42 5.42 3770.0 1
KB
CHEMBL398
 IC50 5.06 5.06 8760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3770.0 nM 5.42 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 21570846
KB IC50 = 8760.0 nM 5.06 Cytotoxicity against human KB cells after 72 hrs by MTT assay 21570846

Literature References

PubMed DOI Target Context # Activities
21570846 10.1016/j.bmcl.2011.04.036 HeLa 1
21570846 10.1016/j.bmcl.2011.04.036 KB 1

Data from ChEMBL 36 via Core Engine