Compound Detail

CHEMBL4176931

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CCSC3c3c(F)cccc3Cl)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4176931
Phase	Preclinical
Structure Type	MOL
InChI Key	LXVRFVWCZHVLIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.5

MW (Da)

7.31

ALogP

HBA

HBD

54.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
184B5 CHEMBL4296396	IC50	5.51	5.51	3100.0	1
MDA-MB-231 CHEMBL400	IC50	5.46	5.46	3440.0	1
MCF7 CHEMBL387	IC50	5.37	5.37	4310.0	1
MDA-MB-468 CHEMBL614335	IC50	5.29	5.29	5190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
184B5	IC50	=	3100.0	nM	5.51	Antiproliferative activity against human 184B5 cells after 48 hrs by SRB assay	29232580
MDA-MB-231	IC50	=	3440.0	nM	5.46	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by SRB as...	29232580
MCF7	IC50	=	4310.0	nM	5.37	Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay	29232580
MDA-MB-468	IC50	=	5190.0	nM	5.29	Antiproliferative activity against human MDA-MB-468 cells after 48 hrs by SRB as...	29232580

PubMed	DOI	Target Context	# Activities
29232580	10.1016/j.ejmech.2017.11.097	MDA-MB-468	1
29232580	10.1016/j.ejmech.2017.11.097	MDA-MB-231	1
29232580	10.1016/j.ejmech.2017.11.097	MCF7	1
29232580	10.1016/j.ejmech.2017.11.097	184B5	1

Data from ChEMBL 36 via Core Engine