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Compound Detail

CHEMBL3775978

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CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775978
Phase Preclinical
Structure Type MOL
InChI Key APRXGOORLSVCDR-ONQIKCEGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

553.8
MW (Da)
9.19
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H47NO3
MW 553.79
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.32 7.32 48.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 48.4 nM 7.32 Displacement of [3H]-E2 from human ER-alpha 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.2016.02.026 786-0 8
26896706 10.1016/j.ejmech.2016.02.026 SR 8
26896706 10.1016/j.ejmech.2016.02.026 A549 8
26896706 10.1016/j.ejmech.2016.02.026 CCRF-CEM 8
26896706 10.1016/j.ejmech.2016.02.026 MDA-MB-468 8
26896706 10.1016/j.ejmech.2016.02.026 EKVX 8
26896706 10.1016/j.ejmech.2016.02.026 MDA-MB-231 8
26896706 10.1016/j.ejmech.2016.02.026 SN12C 8
26896706 10.1016/j.ejmech.2016.02.026 ACHN 8
26896706 10.1016/j.ejmech.2016.02.026 NCI-H23 8
26896706 10.1016/j.ejmech.2016.02.026 SK-MEL-5 8
26896706 10.1016/j.ejmech.2016.02.026 NCI-H322M 8
26896706 10.1016/j.ejmech.2016.02.026 SK-MEL-2 8
26896706 10.1016/j.ejmech.2016.02.026 MDA-MB-435 8
26896706 10.1016/j.ejmech.2016.02.026 NCI-H226 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

Data from ChEMBL 36 via Core Engine