Compound Detail

CHEMBL4100510

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COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100510
Phase	Preclinical
Structure Type	MOL
InChI Key	WDQNGNFDAXLCRK-YFVJMOTDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

6.14

ALogP

HBA

HBD

40.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-549 CHEMBL614072	IC50	4.52	4.52	30120.0	1
4T1 CHEMBL612589	IC50	4.4	4.4	40000.0	1
HGC-27 CHEMBL1075463	IC50	4.3	4.3	50320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	30120.0	nM	4.52	Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay	28038323
4T1	IC50	=	40000.0	nM	4.4	Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay	28038323
HGC-27	IC50	=	50320.0	nM	4.3	Antiproliferative activity against human HGC27 cells after 48 hrs by MTT assay	28038323

PubMed	DOI	Target Context	# Activities
28038323	10.1016/j.ejmech.2016.12.043	A549	1
28038323	10.1016/j.ejmech.2016.12.043	MDA-MB-231	1
28038323	10.1016/j.ejmech.2016.12.043	BT-549	1
28038323	10.1016/j.ejmech.2016.12.043	4T1	1
28038323	10.1016/j.ejmech.2016.12.043	PC-3	1
28038323	10.1016/j.ejmech.2016.12.043	DU-145	1
28038323	10.1016/j.ejmech.2016.12.043	HGC-27	1
28038323	10.1016/j.ejmech.2016.12.043	HeLa	1

Data from ChEMBL 36 via Core Engine