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Compound Detail

CHEMBL3775016

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C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775016
Phase Preclinical
Structure Type MOL
InChI Key DFHBLNUDXVTIIS-SZXQPVLSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
5.85
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.51
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 C27H29NO2
MW 399.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.1 9.1 0.8 1
Estrogen receptor beta
CHEMBL242
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.8 nM 9.1 Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid... 26896706
Estrogen receptor beta IC50 = 40.0 nM 7.4 Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid ... 26896706

Literature References

PubMed DOI Target Context # Activities
26896706 10.1016/j.ejmech.2016.02.026 NON-PROTEIN TARGET 263
26896706 10.1016/j.ejmech.2016.02.026 MCF7 9
26896706 10.1016/j.ejmech.2016.02.026 NCI-H226 8
26896706 10.1016/j.ejmech.2016.02.026 MDA-MB-435 8
26896706 10.1016/j.ejmech.2016.02.026 M14 8
26896706 10.1016/j.ejmech.2016.02.026 Malme-3M 8
26896706 10.1016/j.ejmech.2016.02.026 U-251 8
26896706 10.1016/j.ejmech.2016.02.026 KM12 8
26896706 10.1016/j.ejmech.2016.02.026 HT-29 8
26896706 10.1016/j.ejmech.2016.02.026 NCI-H522 8
26896706 10.1016/j.ejmech.2016.02.026 NCI-H460 8
26896706 10.1016/j.ejmech.2016.02.026 NCI-H322M 8
26896706 10.1016/j.ejmech.2016.02.026 NCI-H23 8
26896706 10.1016/j.ejmech.2016.02.026 EKVX 8
26896706 10.1016/j.ejmech.2016.02.026 A549 8
26896706 10.1016/j.ejmech.2016.02.026 SR 8
26896706 10.1016/j.ejmech.2016.02.026 K562 8
26896706 10.1016/j.ejmech.2016.02.026 CCRF-CEM 8
26896706 10.1016/j.ejmech.2016.02.026 SK-MEL-2 8
26896706 10.1016/j.ejmech.2016.02.026 SK-MEL-28 8

Data from ChEMBL 36 via Core Engine