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Compound Detail

CHEMBL3885342

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

Basic Information

ChEMBL ID CHEMBL3885342
Phase Preclinical
Structure Type MOL
InChI Key BINZFDGAOTWQNC-DBJGKHSESA-N
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23BO4
MW 398.27

Activity Summary

IC50 4 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.94 7.81 1.1 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.835 1200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 36900.0 ng.hr.mL-1 Rattus norvegicus
Cmax 8813.12 nM Rattus norvegicus
T1/2 3.9 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.14 nM 8.94 Displacement of fluormone-labeled ES2 from recombinant full length human ERalpha... 28105283
Estrogen receptor IC50 = 210.0 nM 6.68 Downregulation of ERalpha in human MCF7 cells after 4 hrs by Western blot analys... 28105283
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Cytotoxicity against tamoxifen-resistant human MCF7 cells assessed as reduction ... 28105283
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28105283

Literature References

PubMed DOI Target Context # Activities
28105283 10.1021/acsmedchemlett.6b00410 ADMET 5
28105283 10.1021/acsmedchemlett.6b00410 Estrogen receptor 2
28105283 10.1021/acsmedchemlett.6b00410 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine