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Compound Detail

CHEMBL5191405

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CC(CN1CCCC2CCCNC21)OCC(=O)N1Nc2cc(O)ccc2C2COc3cc(O)ccc3C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191405
Phase Preclinical
Structure Type MOL
InChI Key DIKAQBJCHZVUSN-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
3.31
ALogP
8
HBA
4
HBD
106.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N4O5
MW 508.62
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.48

Activity Summary

IC50 5 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.17 9.17 0.7 1
MCF7
CHEMBL387
 IC50 9.14 9.14 0.7 1
Ishikawa
CHEMBL614649
 IC50 9.11 9.11 0.8 1
MDA-MB-231
CHEMBL400
 IC50 7.29 7.29 51.5 1
Estrogen receptor beta
CHEMBL242
 IC50 7.17 7.17 67.1 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.15 nM Homo sapiens
Ka 37.72 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.67 nM 9.17 Antagonist activity at ERalpha (unknown origin) 34710747
MCF7 IC50 = 0.73 nM 9.14 Antiproliferative activity against human MCF7 cells 34710747
Ishikawa IC50 = 0.77 nM 9.11 Antiproliferative activity against human Ishikawa cells 34710747
MDA-MB-231 IC50 = 51.45 nM 7.29 Antiproliferative activity against human MDA-MB-231 cells 34710747
Estrogen receptor beta IC50 = 67.14 nM 7.17 Antagonist activity at ERbeta (unknown origin) 34710747

Literature References

PubMed DOI Target Context # Activities
34710747 10.1016/j.ejmech.2021.113869 Estrogen receptor 8
34710747 10.1016/j.ejmech.2021.113869 MCF7 8
34710747 10.1016/j.ejmech.2021.113869 Estrogen receptor beta 3
34710747 10.1016/j.ejmech.2021.113869 Unchecked 2
34710747 10.1016/j.ejmech.2021.113869 MDA-MB-231 1
34710747 10.1016/j.ejmech.2021.113869 MRC5 1
34710747 10.1016/j.ejmech.2021.113869 Progesterone receptor 1
34710747 10.1016/j.ejmech.2021.113869 Ishikawa 1

Data from ChEMBL 36 via Core Engine