Compound Detail

CHEMBL451168

BUTIN

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O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL451168
Name	BUTIN
Phase	Preclinical
Structure Type	MOL
InChI Key	MJBPUQUGJNAPAZ-AWEZNQCLSA-N

(-)-butin Butin

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.3

MW (Da)

2.51

ALogP

HBA

HBD

87.0

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Molecule Type	Small molecule
Chirality	Single Enantiomer

Natural Product

IC50 2 meas. best 5.02

EC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-22 CHEMBL614316	EC50	5.77	5.77	1700.0	1
Aromatase CHEMBL1978	IC50	5.02	5.02	9600.0	1
N9 CHEMBL613516	IC50	4.55	4.55	28320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-22	EC50	=	1700.0	nM	5.77	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	32991171
Aromatase	IC50	=	9600.0	nM	5.02	Inhibition of human aromatase using androstenedione as substrate assessed as est...	24630560
N9	IC50	=	28320.0	nM	4.55	Antineuroinflammatory activity in mouse N9 cells assessed as inhibition of LPS-i...	28073678

PubMed	DOI	Target Context	# Activities
24630560	10.1016/j.bmcl.2014.02.039	Aromatase	3
28073678	10.1016/j.bmcl.2016.12.075	N9	3
12762787	10.1021/np020522n	Quinone oxidoreductase	1
32991171	10.1021/acs.jnatprod.0c00756	HT-22	1

Data from ChEMBL 36 via Core Engine