Compound Detail

CHEMBL95487

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CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)C2CCCCC2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL95487
Phase	Preclinical
Structure Type	MOL
InChI Key	FFFCFIXCAKEPHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

856.0

MW (Da)

4.10

ALogP

HBA

HBD

230.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.74	8.74	1.8	1
A121 CHEMBL613106	IC50	8.32	8.32	4.8	1
HT-29 CHEMBL384	IC50	8.25	8.25	5.6	1
A549 CHEMBL392	IC50	8.24	8.24	5.7	1
MCF7R CHEMBL614327	IC50	6.38	6.38	412.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1.8	nM	8.74	Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after...	9022794
A121	IC50	=	4.8	nM	8.32	Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after ...	9022794
HT-29	IC50	=	5.6	nM	8.25	Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 7...	9022794
A549	IC50	=	5.7	nM	8.24	Inhibition of the growth against human non-small-lung carcinoma (A549) cell line...	9022794
MCF7R	IC50	=	412.0	nM	6.38	Inhibition of the growth against human mammary carcinoma 180 fold resistant to d...	9022794

PubMed	DOI	Target Context	# Activities
9022794	10.1021/jm9606711	A121	1
9022794	10.1021/jm9606711	A549	1
9022794	10.1021/jm9606711	HT-29	1
9022794	10.1021/jm9606711	MCF7	1
9022794	10.1021/jm9606711	MCF7R	1

Data from ChEMBL 36 via Core Engine