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Compound Detail

CHEMBL5082245

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CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082245
Phase Preclinical
Structure Type MOL
InChI Key MBHMORKSXNOYLA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
4.86
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO2
MW 317.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.04

Activity Summary

IC50 3 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.9 5.9 1253.0 1
MCF7
CHEMBL387
 IC50 5.0 5.0 10000.0 1
MCF-10A
CHEMBL614321
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 1253.0 nM 5.9 Inhibition of human aromatase assessed as reduction in fluorescence intensity pr... 34364162
MCF7 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34364162
MCF-10A IC50 = 17000.0 nM 4.77 Antiproliferative activity against human MCF-10A cells assessed as reduction in ... 34364162

Literature References

PubMed DOI Target Context # Activities
34364162 10.1016/j.ejmech.2021.113733 Aromatase 1
34364162 10.1016/j.ejmech.2021.113733 Estrogen receptor 1
34364162 10.1016/j.ejmech.2021.113733 MCF7 1
34364162 10.1016/j.ejmech.2021.113733 MCF-10A 1

Data from ChEMBL 36 via Core Engine