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Compound Detail

CHEMBL4083780

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NCCCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083780
Phase Preclinical
Structure Type MOL
InChI Key DHHNQRAKUUHCQW-CKKFNOSNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.52
ALogP
3
HBA
3
HBD
75.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N2O2
MW 456.63
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.17

Activity Summary

Ki 1 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 9.49 9.49 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 0.32 nM 9.49 Displacement of [3H]estradiol from full-length human ERalpha receptor by scintil... 28657320

Literature References

PubMed DOI Target Context # Activities
28657320 10.1021/acs.jmedchem.7b00585 Estrogen receptor 3
28657320 10.1021/acs.jmedchem.7b00585 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine