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Compound Detail

CHEMBL4166907

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CC(C)=CCC[C@]1(C)Oc2c(O)cc(/C=C/c3cc(O)c4c(c3)OC(C)(C)C(O)C4)cc2C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166907
Phase Preclinical
Structure Type MOL
InChI Key QJSWIQFERWNYJM-XHPROGOUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.14
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.35
QED
1
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 C29H36O6
MW 480.60
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 2.36

Activity Summary

EC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 EC50 6.62 6.62 240.0 1
U-87 MG
CHEMBL614247
 EC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 EC50 = 240.0 nM 6.62 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 28972755
U-87 MG EC50 = 450.0 nM 6.35 Antiproliferative activity against human U87 cells after 72 hrs by MTS assay 28972755

Literature References

PubMed DOI Target Context # Activities
28972755 10.1021/acs.jnatprod.7b00409 A549 1
28972755 10.1021/acs.jnatprod.7b00409 U-87 MG 1

Data from ChEMBL 36 via Core Engine