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Compound Detail

CHEMBL465040

FERUTININ
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CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465040
Name FERUTININ
Phase Preclinical
Structure Type MOL
InChI Key CYSHNJQMYORNJI-YUVXSKOASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
4.46
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H30O4
MW 358.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.44

Activity Summary

IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.48 7.48 33.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 33.1 nM 7.48 Inhibition of ligand binding to ERalpha (unknown origin) by fluorescence polariz... 32163286

Literature References

PubMed DOI Target Context # Activities
32163286 10.1021/acs.jnatprod.9b01109 PANC-1 7
15787464 10.1021/np049652h MCF7 3
21885290 10.1016/j.bmc.2011.08.021 NON-PROTEIN TARGET 2
12444685 10.1021/np0201671 Estrogen receptor 2
11277769 10.1021/np000526x Staphylococcus aureus 2
21885290 10.1016/j.bmc.2011.08.021 HeLa 1
32163286 10.1021/acs.jnatprod.9b01109 Estrogen receptor 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
21885290 10.1016/j.bmc.2011.08.021 K562 1
21885290 10.1016/j.bmc.2011.08.021 Jurkat 1
21885290 10.1016/j.bmc.2011.08.021 HL-60 1
21885290 10.1016/j.bmc.2011.08.021 A549 1
12444685 10.1021/np0201671 Estrogen receptor beta 1
18778098 10.1021/np800049y cGMP-specific 3',5'-cyclic phosphodiesterase 1
11277769 10.1021/np000526x Mycobacterium intracellulare 1
11277769 10.1021/np000526x Pseudomonas aeruginosa 1
11277769 10.1021/np000526x Aspergillus fumigatus 1
11277769 10.1021/np000526x Cryptococcus neoformans 1
11277769 10.1021/np000526x Candida albicans 1

Data from ChEMBL 36 via Core Engine