Compound Detail

CHEMBL319735

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C/C=C/C(NC(=O)OC(C)(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)C3CCCCC3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL319735
Phase	Preclinical
Structure Type	MOL
InChI Key	VARMQVXHTWHHLL-RVDMUPIBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

819.9

MW (Da)

3.30

ALogP

HBA

HBD

230.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.49	8.49	3.2	1
A121 CHEMBL613106	IC50	8.18	8.18	6.6	1
HT-29 CHEMBL384	IC50	8.07	8.07	8.5	1
A549 CHEMBL392	IC50	7.92	7.92	12.0	1
MCF7R CHEMBL614327	IC50	6.35	6.35	446.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3.2	nM	8.49	Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after...	9022794
A121	IC50	=	6.6	nM	8.18	Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after ...	9022794
HT-29	IC50	=	8.5	nM	8.07	Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 7...	9022794
A549	IC50	=	12.0	nM	7.92	Inhibition of the growth against human non-small-lung carcinoma (A549) cell line...	9022794
MCF7R	IC50	=	446.0	nM	6.35	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