Compound Detail

CHEMBL1946363

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CCc1ccc(/C=C/C(=O)NC[C@H]2C3=C(C[C@H]4[C@H]5C6=C(C[C@@H]([C@H](C#N)N24)N5C)C(=O)C(C)=C(OC)C6=O)C(=O)C(C)=C(OC)C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946363
Phase	Preclinical
Structure Type	MOL
InChI Key	APRNEVSJNCRENW-OJJUGUFBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.7

MW (Da)

2.54

ALogP

HBA

HBD

146.1

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	8.06	8.06	8.7	1
MCF7 CHEMBL387	IC50	7.73	7.73	18.5	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.67	7.67	21.2	1
Bel-7402 CHEMBL614279	IC50	7.61	7.61	24.3	1
A2780 CHEMBL614004	IC50	7.59	7.59	25.5	1
KB CHEMBL398	IC50	7.55	7.55	28.4	1
KETR3 CHEMBL614637	IC50	7.28	7.28	52.1	1
A549 CHEMBL392	IC50	7.01	7.01	96.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	8.68	nM	8.06	Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by...	22284268
MCF7	IC50	=	18.51	nM	7.73	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	22284268
NON-PROTEIN TARGET	IC50	=	21.23	nM	7.67	Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ...	22284268
Bel-7402	IC50	=	24.34	nM	7.61	Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs...	22284268
A2780	IC50	=	25.46	nM	7.59	Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b...	22284268
KB	IC50	=	28.41	nM	7.55	Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M...	22284268
KETR3	IC50	=	52.09	nM	7.28	Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b...	22284268
A549	IC50	=	96.65	nM	7.01	Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by...	22284268

PubMed	DOI	Target Context	# Activities
22284268	10.1016/j.ejmech.2012.01.017	NON-PROTEIN TARGET	2
22284268	10.1016/j.ejmech.2012.01.017	HCT-8	1
22284268	10.1016/j.ejmech.2012.01.017	Bel-7402	1
22284268	10.1016/j.ejmech.2012.01.017	KETR3	1
22284268	10.1016/j.ejmech.2012.01.017	A2780	1
22284268	10.1016/j.ejmech.2012.01.017	MCF7	1
22284268	10.1016/j.ejmech.2012.01.017	A549	1
22284268	10.1016/j.ejmech.2012.01.017	HeLa	1
22284268	10.1016/j.ejmech.2012.01.017	KB	1

Data from ChEMBL 36 via Core Engine