Compound Detail

CHEMBL3912218

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cccc(-c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3912218
Phase	Preclinical
Structure Type	MOL
InChI Key	WXNSYTWOWPCTIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

3.56

ALogP

HBA

HBD

46.5

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.92	6.29	120.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	120.0	nM	6.92	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	27416553
NON-PROTEIN TARGET	IC50	=	690.0	nM	6.16	Antiproliferative activity against human BGC823 cells after 48 hrs by MTT assay	27416553
NON-PROTEIN TARGET	IC50	=	920.0	nM	6.04	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	27416553
NON-PROTEIN TARGET	IC50	=	910.0	nM	6.04	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	27416553

PubMed	DOI	Target Context	# Activities
27416553	10.1016/j.ejmech.2016.06.054	NON-PROTEIN TARGET	13
27416553	10.1016/j.ejmech.2016.06.054	Molecular identity unknown	3
27416553	10.1016/j.ejmech.2016.06.054	Mus musculus	2
27416553	10.1016/j.ejmech.2016.06.054	DNA topoisomerase 1	1
27416553	10.1016/j.ejmech.2016.06.054	No relevant target	1

Data from ChEMBL 36 via Core Engine