Compound Detail

CHEMBL4799690

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C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3cncc4ccccc34)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4799690
Phase	Preclinical
Structure Type	MOL
InChI Key	MSWWKQCOAYWXDL-OXSNOHSGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

624.9

MW (Da)

9.76

ALogP

HBA

HBD

68.3

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	EC50	5.83	5.83	1480.0	1
A2780 CHEMBL614004	EC50	5.67	5.67	2160.0	1
FaDu CHEMBL612250	EC50	5.65	5.65	2260.0	1
MCF7 CHEMBL387	EC50	5.33	5.33	4650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	EC50	=	1480.0	nM	5.83	Cytotoxicity against human A-375 cells assessed as reduction in cell viability i...	32956968
A2780	EC50	=	2160.0	nM	5.67	Cytotoxicity against human A2780 cells assessed as reduction in cell viability i...	32956968
FaDu	EC50	=	2260.0	nM	5.65	Cytotoxicity against human FaDu cells assessed as reduction in cell viability in...	32956968
MCF7	EC50	=	4650.0	nM	5.33	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	32956968

PubMed	DOI	Target Context	# Activities
32956968	10.1016/j.ejmech.2020.112815	A-375	21
32956968	10.1016/j.ejmech.2020.112815	Unchecked	5
32956968	10.1016/j.ejmech.2020.112815	HT-29	1
32956968	10.1016/j.ejmech.2020.112815	MCF7	1
32956968	10.1016/j.ejmech.2020.112815	A2780	1
32956968	10.1016/j.ejmech.2020.112815	FaDu	1
32956968	10.1016/j.ejmech.2020.112815	NIH3T3	1

Data from ChEMBL 36 via Core Engine