Compound Detail

CHEMBL4175818

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CCSC3c3ccc(Cl)cc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4175818
Phase	Preclinical
Structure Type	MOL
InChI Key	LMGYBCGMZGQGCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.5

MW (Da)

7.17

ALogP

HBA

HBD

54.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.47	5.47	3400.0	1
MDA-MB-231 CHEMBL400	IC50	5.45	5.45	3530.0	1
MDA-MB-468 CHEMBL614335	IC50	5.35	5.35	4430.0	1
184B5 CHEMBL4296396	IC50	5.3	5.3	5020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3400.0	nM	5.47	Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay	29232580
MDA-MB-231	IC50	=	3530.0	nM	5.45	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by SRB as...	29232580
MDA-MB-468	IC50	=	4430.0	nM	5.35	Antiproliferative activity against human MDA-MB-468 cells after 48 hrs by SRB as...	29232580
184B5	IC50	=	5020.0	nM	5.3	Antiproliferative activity against human 184B5 cells after 48 hrs by SRB assay	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