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Compound Detail

CHEMBL93705

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Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93705
Phase Preclinical
Structure Type MOL
InChI Key NAULYXADLNIEES-RRPNLBNLSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.93
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO4S
MW 463.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.14

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.4 9.4 0.4 1
Estrogen receptor
CHEMBL206
 IC50 8.4 8.3533 4.0 3
Estrogen receptor beta
CHEMBL242
 IC50 6.94 6.8933 115.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.4 nM 9.4 Inhibition of MCF-7 cancer cell proliferation; Average of 2 measurements 15203156
Estrogen receptor IC50 = 4.0 nM 8.4 Binding affinity for human estrogen receptor alpha 15203156
Estrogen receptor IC50 = 4.1 nM 8.39 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor a... 15125925
Estrogen receptor IC50 = 5.4 nM 8.27 Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... 15125925
Estrogen receptor beta IC50 = 115.0 nM 6.94 Binding affinity for human estrogen receptor beta 15203156
Estrogen receptor beta IC50 = 115.0 nM 6.94 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor b... 15125925
Estrogen receptor beta IC50 = 157.4 nM 6.8 Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... 15125925

Literature References

PubMed DOI Target Context # Activities
15125925 10.1016/j.bmcl.2004.03.074 Estrogen receptor 4
15203156 10.1016/j.bmcl.2004.04.101 Estrogen receptor 2
15125925 10.1016/j.bmcl.2004.03.074 Estrogen receptor beta 2
15203156 10.1016/j.bmcl.2004.04.101 Estrogen receptor beta 1
15203156 10.1016/j.bmcl.2004.04.101 MCF7 1

Data from ChEMBL 36 via Core Engine