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Compound Detail

CHEMBL483449

SAUCERNEOL H
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C[C@H]([C@H](C)Cc1cc2c(cc1O)OCO2)[C@H](O)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483449
Name SAUCERNEOL H
Phase Preclinical
Structure Type MOL
InChI Key MUMFFBHTQFUOMR-HTGLOVNISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.40
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.11

Activity Summary

IC50 3 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.28 4.28 53000.0 1
HepG2
CHEMBL395
 IC50 4.21 4.21 61000.0 1
MCF7
CHEMBL387
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 53000.0 nM 4.28 Cytotoxicity against human HT29 cells by MTT assay 18841903
HepG2 IC50 = 61000.0 nM 4.21 Cytotoxicity against human HEPG2 cells by MTT assay 18841903
MCF7 IC50 = 72000.0 nM 4.14 Cytotoxicity against human MCF7 cells by MTT assay 18841903

Literature References

PubMed DOI Target Context # Activities
18841903 10.1021/np8002723 HT-29 1
18841903 10.1021/np8002723 HepG2 1
18841903 10.1021/np8002723 MCF7 1

Data from ChEMBL 36 via Core Engine