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Compound Detail

CHEMBL3350384

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CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350384
Phase Preclinical
Structure Type MOL
InChI Key YCQBLTPGQSYLHD-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
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 7.57
IC50 3 meas. best 7.05
Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 7.57 7.57 26.9 2
Estrogen receptor beta
CHEMBL242
 EC50 7.45 7.45 35.2 2
Aromatase
CHEMBL1978
 Ki 7.11 7.11 77.0 1
Aromatase
CHEMBL1978
 IC50 7.05 7.01 90.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 26.9 nM 7.57 Displacement of fluorescent ES2 from human recombinant ERalpha after 2 hrs by fl... 23731360
Estrogen receptor EC50 = 26.9 nM 7.57 Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in ab... 27647367
Estrogen receptor beta EC50 = 35.2 nM 7.45 Displacement of fluorescent ES2 from human recombinant ERbeta after 2 hrs by flu... 23731360
Estrogen receptor beta EC50 = 35.2 nM 7.45 Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in abs... 27647367
Aromatase Ki = 77.0 nM 7.11 Inhibition of human recombinant microsomal aromatase using 7-methoxy-4-trifluoro... 23731360
Aromatase IC50 = 90.0 nM 7.05 Inhibition of human recombinant placental aromatase 23731360
Aromatase IC50 = 102.2 nM 6.99 Inhibition of human recombinant microsomal aromatase-mediated 7-methoxy-4-triflu... 23731360
Aromatase IC50 = 102.2 nM 6.99 Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured... 27647367

Literature References

PubMed DOI Target Context # Activities
23731360 10.1021/jm400364h Aromatase 3
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
27647367 10.1016/j.bmc.2016.08.064 Estrogen receptor 1
27647367 10.1016/j.bmc.2016.08.064 Estrogen receptor beta 1
27647367 10.1016/j.bmc.2016.08.064 Molecular identity unknown 1
26704594 10.1021/acs.jmedchem.5b01677 Unchecked 1

Data from ChEMBL 36 via Core Engine