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Compound Detail

CHEMBL84390

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CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84390
Phase Preclinical
Structure Type MOL
InChI Key NFYRTRTZWQNXKS-DQSJHHFOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
6.48
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.38
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 C28H33NO2
MW 415.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.38

Activity Summary

Kd 1 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 Kd 9.54 9.54 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 Kd = 0.29 nM 9.54 Compound was tested for binding affinity against nuclear ER in MCF-7 cell extrac... 3783610

Literature References

PubMed DOI Target Context # Activities
3783610 10.1021/jm00162a014 MCF7 1

Data from ChEMBL 36 via Core Engine