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Compound Detail

CHEMBL3589701

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O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589701
Phase Preclinical
Structure Type MOL
InChI Key ALNLKXXOMGFZNP-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

656.8
MW (Da)
6.19
ALogP
8
HBA
4
HBD
151.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H36N2O8S
MW 656.76
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.09

Activity Summary

IC50 6 meas. best 6.8
Ki 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 Ki 6.99 6.99 102.4 1
Estrogen receptor
CHEMBL206
 IC50 6.8 6.8 160.0 1
Estrogen receptor
CHEMBL206
 Ki 6.51 6.51 306.9 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.49 6.49 322.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.46 6.46 349.0 1
Estrogen receptor beta
CHEMBL242
 IC50 5.11 5.11 7700.0 1
DU-145
CHEMBL613508
 IC50 4.91 4.91 12400.0 1
MCF7
CHEMBL387
 IC50 4.49 4.49 32200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta Ki = 102.41 nM 6.99 Binding affinity to human ER-beta ligand binding domain after 2 hrs by competiti... 25993269
Estrogen receptor IC50 = 160.0 nM 6.8 Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells as... 25993269
Estrogen receptor Ki = 306.93 nM 6.51 Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competit... 25993269
Histone deacetylase 6 IC50 = 322.0 nM 6.49 Inhibition of human recombinant HDAC6 after 15 mins by fluorogenic assay 25993269
Histone deacetylase 1 IC50 = 349.0 nM 6.46 Inhibition of human recombinant HDAC1 after 15 mins by fluorogenic assay 25993269
Estrogen receptor beta IC50 = 7700.0 nM 5.11 Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells ass... 25993269
DU-145 IC50 = 12400.0 nM 4.91 Antiproliferative activity against human DU145 cells assessed as inhibition of c... 25993269
MCF7 IC50 = 32200.0 nM 4.49 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 25993269

Literature References

PubMed DOI Target Context # Activities
25993269 10.1021/acs.jmedchem.5b00099 Estrogen receptor 5
25993269 10.1021/acs.jmedchem.5b00099 Estrogen receptor beta 5
25993269 10.1021/acs.jmedchem.5b00099 Unchecked 2
25993269 10.1021/acs.jmedchem.5b00099 MCF7 1
25993269 10.1021/acs.jmedchem.5b00099 DU-145 1
25993269 10.1021/acs.jmedchem.5b00099 Vero 1
25993269 10.1021/acs.jmedchem.5b00099 Histone deacetylase 1 1
25993269 10.1021/acs.jmedchem.5b00099 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine