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Compound Detail

CHEMBL4174800

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CC(C)=CCC/C(C)=C/Cc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)[C@@H](O)C3)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174800
Phase Preclinical
Structure Type MOL
InChI Key LZMKRXSJEAADRC-QVLGIOJXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
6.28
ALogP
5
HBA
4
HBD
90.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H36O5
MW 464.60
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 2.30

Activity Summary

EC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 EC50 6.6 6.6 250.0 1
A549
CHEMBL392
 EC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG EC50 = 250.0 nM 6.6 Antiproliferative activity against human U87 cells after 72 hrs by MTS assay 28972755
A549 EC50 = 730.0 nM 6.14 Antiproliferative activity against human A549 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