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Compound Detail

CHEMBL325889

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O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCCN3CCCCC3)cc2)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325889
Phase Preclinical
Structure Type MOL
InChI Key IYXBSSRAVROHEA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
6.87
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33NO4
MW 483.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U2OS
CHEMBL615023
 IC50 6.94 6.94 114.0 1
MCF7
CHEMBL387
 IC50 6.47 6.47 335.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U2OS IC50 = 114.0 nM 6.94 Ability to inhibit release of interleukin-6 from U2OS cell lines transfected wit... 15177442
MCF7 IC50 = 335.0 nM 6.47 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