Compound Detail

CHEMBL575196

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COC(=O)[C@H](Cc1ccc(O)cc1)N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/N[C@@H](Cc3ccc(O)cc3)C(=O)OC)C(=O)C(O)=C4C(C)C)c(O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL575196
Phase	Preclinical
Structure Type	MOL
InChI Key	AFCGYIWULPMWPT-ZXRMINHTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

873.0

MW (Da)

7.24

ALogP

HBA

HBD

232.2

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.94	4.8	11400.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.84	4.6	14500.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	11400.0	nM	4.94	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	14500.0	nM	4.84	Anticancer activity against human U87 cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	16300.0	nM	4.79	Anticancer activity against human M85 cells after 48 hrs by MTT assay	19447525
HeLa	IC50	=	21800.0	nM	4.66	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	32100.0	nM	4.49	Anticancer activity against human U87 cells after 48 hrs by MTT assay	19447525
NON-PROTEIN TARGET	IC50	=	52400.0	nM	4.28	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