Compound Detail

CHEMBL4087665

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COc1cc(OC)c(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4087665
Phase	Preclinical
Structure Type	MOL
InChI Key	PJPUPVHJHWXLAX-BNFZFUHLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

4.49

ALogP

HBA

HBD

60.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.51	5.51	3120.0	1
BT-549 CHEMBL614072	IC50	4.98	4.98	10450.0	1
4T1 CHEMBL612589	IC50	4.86	4.86	13940.0	1
MDA-MB-231 CHEMBL400	IC50	4.33	4.33	46440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	3120.0	nM	5.51	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	28038323
BT-549	IC50	=	10450.0	nM	4.98	Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay	28038323
4T1	IC50	=	13940.0	nM	4.86	Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay	28038323
MDA-MB-231	IC50	=	46440.0	nM	4.33	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as...	28038323

PubMed	DOI	Target Context	# Activities
28038323	10.1016/j.ejmech.2016.12.043	MDA-MB-231	2
28038323	10.1016/j.ejmech.2016.12.043	BT-549	2
28038323	10.1016/j.ejmech.2016.12.043	PC-3	2
28038323	10.1016/j.ejmech.2016.12.043	4T1	1

Data from ChEMBL 36 via Core Engine