Compound Detail

CHEMBL492807

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COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(C)n2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL492807
Phase	Preclinical
Structure Type	MOL
InChI Key	FFBTZOAEBAETTQ-KBXRYBNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

4.19

ALogP

HBA

HBD

76.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.2	5.2	6300.0	1
Amyloid-beta precursor protein CHEMBL2487	IC50	5.05	5.015	9000.0	2
LNCaP CHEMBL612518	IC50	4.92	4.92	12100.0	1
Microtubule-associated protein tau CHEMBL1293224	IC50	4.89	4.89	13000.0	1
MCF7 CHEMBL387	IC50	4.8	4.8	15800.0	1
PC-3 CHEMBL390	IC50	4.79	4.79	16200.0	1
MDA-MB-231 CHEMBL400	IC50	4.69	4.69	20400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6300.0	nM	5.2	Inhibition of amyloid beta 38 secretion transfected in human H4 cells incubated ...	33548635
Amyloid-beta precursor protein	IC50	=	9000.0	nM	5.05	Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated ...	33548635
Amyloid-beta precursor protein	IC50	=	10400.0	nM	4.98	Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated ...	33548635
LNCaP	IC50	=	12100.0	nM	4.92	Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay	19249204
Microtubule-associated protein tau	IC50	=	13000.0	nM	4.89	Inhibition of tau (unknown origin) transfected in human H4 cells incubated for 2...	33548635
MCF7	IC50	=	15800.0	nM	4.8	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	19249204
PC-3	IC50	=	16200.0	nM	4.79	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	19249204
MDA-MB-231	IC50	=	20400.0	nM	4.69	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	19249204

PubMed	DOI	Target Context	# Activities
33548635	10.1016/j.ejmech.2021.113209	Amyloid-beta precursor protein	2
33548635	10.1016/j.ejmech.2021.113209	Microtubule-associated protein tau	2
19249204	10.1016/j.bmcl.2009.01.104	PC-3	1
19249204	10.1016/j.bmcl.2009.01.104	LNCaP	1
19249204	10.1016/j.bmcl.2009.01.104	MCF7	1
19249204	10.1016/j.bmcl.2009.01.104	MDA-MB-231	1
33548635	10.1016/j.ejmech.2021.113209	Unchecked	1

Data from ChEMBL 36 via Core Engine