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Compound Detail

CHEMBL2386284

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

Basic Information

ChEMBL ID CHEMBL2386284
Phase Preclinical
Structure Type MOL
InChI Key YCQBLTPGQSYLHD-VHXPQNKSSA-N
3
Targets
8
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
5.10
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.58
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 C24H25NO2
MW 359.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.15

Activity Summary

EC50 4 meas. best 7.77
IC50 3 meas. best 7.52
Ki 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 7.77 7.77 17.0 2
Estrogen receptor beta
CHEMBL242
 EC50 7.56 7.56 27.5 2
Aromatase
CHEMBL1978
 IC50 7.52 6.5 30.0 3
Aromatase
CHEMBL1978
 Ki 6.36 6.36 442.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 35.1 ng.hr.mL-1 Mus musculus
Cmax 5841.93 nM Mus musculus
T1/2 22.7 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 17.0 nM 7.77 Displacement of fluorescent ES2 from human recombinant ERalpha after 2 hrs by fl... 23731360
Estrogen receptor EC50 = 17.0 nM 7.77 Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in ab... 27647367
Estrogen receptor beta EC50 = 27.5 nM 7.56 Displacement of fluorescent ES2 from human recombinant ERbeta after 2 hrs by flu... 23731360
Estrogen receptor beta EC50 = 27.5 nM 7.56 Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in abs... 27647367
Aromatase IC50 = 30.0 nM 7.52 Inhibition of human placental microsomal aromatase using testosterone as substra... 26689671
Aromatase Ki = 442.0 nM 6.36 Inhibition of human recombinant microsomal aromatase using 7-methoxy-4-trifluoro... 23731360
Aromatase IC50 = 1029.0 nM 5.99 Inhibition of human recombinant microsomal aromatase-mediated 7-methoxy-4-triflu... 23731360
Aromatase IC50 = 1029.0 nM 5.99 Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured... 27647367

Literature References

PubMed DOI Target Context # Activities
23731360 10.1021/jm400364h Mus musculus 7
23731360 10.1021/jm400364h Aromatase 2
27647367 10.1016/j.bmc.2016.08.064 Aromatase 2
23731360 10.1021/jm400364h Estrogen receptor beta 1
23731360 10.1021/jm400364h Estrogen receptor 1
26689671 10.1021/acs.jmedchem.5b01281 Aromatase 1
27647367 10.1016/j.bmc.2016.08.064 Estrogen receptor 1
27647367 10.1016/j.bmc.2016.08.064 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine