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Compound Detail

CHEMBL421892

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O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCCCN3CCCCC3)cc2)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421892
Phase Preclinical
Structure Type MOL
InChI Key BTDBDOGYGNDRGU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
7.26
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35NO4
MW 497.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U2OS
CHEMBL615023
 IC50 6.84 6.84 145.0 1
MCF7
CHEMBL387
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U2OS IC50 = 145.0 nM 6.84 Ability to inhibit release of interleukin-6 from U2OS cell lines transfected wit... 15177442
MCF7 IC50 = 720.0 nM 6.14 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