Compound Detail

CHEMBL575446

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Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(C)C)C(=O)C(O)=C3C(C)C)/C(=C/NC(C)C)C(=O)C(O)=C2C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL575446
Phase	Preclinical
Structure Type	MOL
InChI Key	SSSPNLJUJBETHQ-GACBQCINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.8

MW (Da)

7.08

ALogP

HBA

HBD

139.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.77	4.695	17100.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.61	4.535	24400.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	17100.0	nM	4.77	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	19447525
HeLa	IC50	=	23800.0	nM	4.62	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	24400.0	nM	4.61	Anticancer activity against human U87 cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	29100.0	nM	4.54	Anticancer activity against human U87 cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	30400.0	nM	4.52	Anticancer activity against human M85 cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	34200.0	nM	4.47	Anticancer activity against human M85 cells after 48 hrs by MTT assay	19447525

PubMed	DOI	Target Context	# Activities
19447525	10.1016/j.ejmech.2009.04.025	Unchecked	8
19447525	10.1016/j.ejmech.2009.04.025	HeLa	6
19447525	10.1016/j.ejmech.2009.04.025	NON-PROTEIN TARGET	4

Data from ChEMBL 36 via Core Engine