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Compound Detail

CHEMBL4289590

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COc1ccc(O)c(C(=O)/C=C/c2ccccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289590
Phase Preclinical
Structure Type MOL
InChI Key XYLTVAMWWGAIFM-VQHVLOKHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
3.31
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O4
MW 284.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.03

Activity Summary

IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.14 5.14 7250.0 1
PC-3
CHEMBL390
 IC50 5.13 5.13 7330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 7250.0 nM 5.14 Antiproliferative activity against human LNCAP cells assessed as reduction in ce... 30189396
PC-3 IC50 = 7330.0 nM 5.13 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 30189396

Literature References

PubMed DOI Target Context # Activities
30189396 10.1016/j.ejmech.2018.08.069 Androgen receptor 2
30189396 10.1016/j.ejmech.2018.08.069 DU-145 1
30189396 10.1016/j.ejmech.2018.08.069 PC-3 1
30189396 10.1016/j.ejmech.2018.08.069 LNCaP 1

Data from ChEMBL 36 via Core Engine