Compound Detail

CHEMBL318914

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CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)C=C(C)C)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	CHEMBL318914
Phase	Preclinical
Structure Type	MOL
InChI Key	DLQLBAMVRBKNAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

827.9

MW (Da)

3.48

ALogP

HBA

HBD

230.5

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.96	8.96	1.1	1
A121 CHEMBL613106	IC50	8.57	8.57	2.7	1
A549 CHEMBL392	IC50	8.54	8.54	2.9	1
HT-29 CHEMBL384	IC50	8.46	8.46	3.5	1
MCF7R CHEMBL614327	IC50	6.85	6.85	140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1.1	nM	8.96	Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after...	9022794
A121	IC50	=	2.7	nM	8.57	Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after ...	9022794
A549	IC50	=	2.9	nM	8.54	Inhibition of the growth against human non-small-lung carcinoma (A549) cell line...	9022794
HT-29	IC50	=	3.5	nM	8.46	Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 7...	9022794
MCF7R	IC50	=	140.0	nM	6.85	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