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Compound Detail

CHEMBL5412790

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O=S(=O)(Oc1ccc(Br)cc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412790
Phase Preclinical
Structure Type MOL
InChI Key JRCXSHGXMOMICT-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
9
PK Parameters
7
Publications
0
Known Names

Molecular Properties

565.5
MW (Da)
5.20
ALogP
7
HBA
1
HBD
90.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21BrN2O5S
MW 565.45
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.50

Activity Summary

EC50 3 meas. best 7.27
IC50 3 meas. best 8.89
Ki 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.89 8.89 1.3 1
Estrogen receptor
CHEMBL206
 EC50 7.27 7.27 53.5 1
Estrogen receptor
CHEMBL206
 Ki 7.08 7.08 84.0 1
MCF7
CHEMBL387
 IC50 6.92 6.92 120.0 1
Estrogen receptor beta
CHEMBL242
 EC50 6.55 6.3 282.0 2
Estrogen receptor beta
CHEMBL242
 Ki 5.22 5.22 6050.0 1
Unchecked
CHEMBL612545
 IC50 4.58 4.58 26190.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1100.0 ng.hr.mL-1 Mus musculus
AUC 9400.0 ng.hr.mL-1 Mus musculus
CL 5531.67 mL.min-1.kg-1 Mus musculus
Cmax 1237.95 nM Mus musculus
Cmax 31125.65 nM Mus musculus
T1/2 2.9 hr Mus musculus
T1/2 0.9 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 1.3 nM 8.89 Inhibition of human recombinant aromatase using ARO as substrate 37037140
Estrogen receptor EC50 = 53.5 nM 7.27 Antagonist activity against ERalpha in estradiol stimulated HEK293T cells measur... 37037140
Estrogen receptor Ki = 84.0 nM 7.08 Binding affinity to ERalpha (unknown origin) assessed as inhibition constant 37037140
MCF7 IC50 = 120.0 nM 6.92 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... 37037140
Estrogen receptor beta EC50 = 282.0 nM 6.55 Agonist activity against ERbeta in HEK293T cells measuring luciferase activity a... 37037140
Estrogen receptor beta EC50 = 899.0 nM 6.05 Antagonist activity against ERbeta in estradiol stimulated HEK293T cells measuri... 37037140
Estrogen receptor beta Ki = 6050.0 nM 5.22 Binding affinity to ERbeta (unknown origin) assessed as inhibition constant 37037140
Unchecked IC50 = 26190.0 nM 4.58 Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... 37037140

Literature References

PubMed DOI Target Context # Activities
37037140 10.1016/j.ejmech.2023.115328 ADMET 9
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor 6
37037140 10.1016/j.ejmech.2023.115328 Estrogen receptor beta 6
37037140 10.1016/j.ejmech.2023.115328 MCF7 5
37037140 10.1016/j.ejmech.2023.115328 Unchecked 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