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Compound Detail

CHEMBL5404063

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O=S(=O)(C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404063
Phase Preclinical
Structure Type MOL
InChI Key KVXXNOUZPPJCEE-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
9
PK Parameters
7
Publications
0
Known Names

Molecular Properties

568.6
MW (Da)
4.82
ALogP
7
HBA
1
HBD
97.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23F3N4O4S
MW 568.58
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.94

Activity Summary

IC50 4 meas. best 7.42
EC50 2 meas. best 8.32
Ki 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 8.32 8.32 4.8 1
Aromatase
CHEMBL1978
 IC50 7.42 7.42 37.7 1
Estrogen receptor
CHEMBL206
 EC50 7.4 7.4 39.6 1
Estrogen receptor
CHEMBL206
 Ki 7.12 7.12 75.0 1
MCF7
CHEMBL387
 IC50 6.85 6.85 140.0 1
Estrogen receptor beta
CHEMBL242
 Ki 5.54 5.54 2910.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8820.0 1
MCF-10A
CHEMBL614321
 IC50 4.58 4.58 26330.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 20.0 ng.hr.mL-1 Mus musculus
AUC 600.0 ng.hr.mL-1 Mus musculus
CL 68.33 mL.min-1.kg-1 Mus musculus
Cmax 105.53 nM Mus musculus
Cmax 14070.14 nM Mus musculus
T1/2 2.2 hr Mus musculus
T1/2 0.9 hr Mus musculus
Tmax 0.2 hr Mus musculus
Tmax 0.08 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 4.77 nM 8.32 Agonist activity against ERbeta in HEK293T cells measuring luciferase activity a... 37037140
Aromatase IC50 = 37.73 nM 7.42 Inhibition of human recombinant aromatase using ARO as substrate 37037140
Estrogen receptor EC50 = 39.6 nM 7.4 Antagonist activity against ERalpha in estradiol stimulated HEK293T cells measur... 37037140
Estrogen receptor Ki = 75.0 nM 7.12 Binding affinity to ERalpha (unknown origin) assessed as inhibition constant 37037140
MCF7 IC50 = 140.0 nM 6.85 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... 37037140
Estrogen receptor beta Ki = 2910.0 nM 5.54 Binding affinity to ERbeta (unknown origin) assessed as inhibition constant 37037140
Unchecked IC50 = 8820.0 nM 5.05 Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... 37037140
MCF-10A IC50 = 26330.0 nM 4.58 Cytotoxicity against human MCF-10A cells incubated for 72 hrs by CCK8 assay 37037140

Literature References

PubMed DOI Target Context # Activities
37037140 10.1016/j.ejmech.2023.115328 ADMET 14
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor 10
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor beta 5
37037140 10.1016/j.ejmech.2023.115328 Unchecked 3
37037140 10.1016/j.ejmech.2023.115328 MCF7 3
37037140 10.1016/j.ejmech.2023.115328 MCF-10A 1
37037140 10.1016/j.ejmech.2023.115328 Aromatase 1

Data from ChEMBL 36 via Core Engine