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Compound Detail

CHEMBL439967

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O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439967
Phase Preclinical
Structure Type MOL
InChI Key FUZXGDHCHIXSHE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
5.62
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29NO4
MW 455.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U2OS
CHEMBL615023
 IC50 9.42 9.42 0.4 1
MCF7
CHEMBL387
 IC50 8.11 8.11 7.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U2OS IC50 = 0.38 nM 9.42 Ability to inhibit release of interleukin-6 from U2OS cell lines transfected wit... 15177442
MCF7 IC50 = 7.7 nM 8.11 Antiproliferative activity against MCF-7 cell line 15177442

Literature References

PubMed DOI Target Context # Activities
15177442 10.1016/j.bmcl.2004.04.081 U2OS 1
15177442 10.1016/j.bmcl.2004.04.081 MCF7 1
15177442 10.1016/j.bmcl.2004.04.081 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine