Compound Detail

CHEMBL4101445

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COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4101445
Phase	Preclinical
Structure Type	MOL
InChI Key	SNLAYBAVWHVSFF-WFYKWJGLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

521.5

MW (Da)

7.03

ALogP

HBA

HBD

49.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-549 CHEMBL614072	IC50	4.6	4.6	25160.0	1
4T1 CHEMBL612589	IC50	4.59	4.59	25920.0	1
HGC-27 CHEMBL1075463	IC50	4.4	4.4	40120.0	1
HeLa CHEMBL399	IC50	4.3	4.3	50560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	25160.0	nM	4.6	Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay	28038323
4T1	IC50	=	25920.0	nM	4.59	Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay	28038323
HGC-27	IC50	=	40120.0	nM	4.4	Antiproliferative activity against human HGC27 cells after 48 hrs by MTT assay	28038323
HeLa	IC50	=	50560.0	nM	4.3	Antiproliferative activity against human HeLa 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