Compound Detail

CHEMBL116569

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N#C/C(=C\c1cccs1)c1nc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116569
Phase	Preclinical
Structure Type	MOL
InChI Key	MDVSLHGZTWHJMW-CSKARUKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.3

MW (Da)

3.69

ALogP

HBA

HBD

52.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.6

EC50 3 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LCLC-103H cell line CHEMBL614066	IC50	5.6	5.6	2500.0	1
Unchecked CHEMBL612545	EC50	5.57	5.075	2665.0	2
HeLa CHEMBL399	IC50	5.1	5.1	8000.0	1
KYSE-70 cell line CHEMBL614012	IC50	5.06	5.06	8780.0	1
MCF7 CHEMBL387	IC50	4.95	4.735	11230.0	2
RT-4 CHEMBL614884	IC50	4.84	4.84	14590.0	1
DAN-G CHEMBL614033	IC50	4.82	4.82	14990.0	1
H4 CHEMBL1075452	EC50	4.8	4.8	15806.0	1
5637 CHEMBL612565	IC50	4.75	4.75	17830.0	1
SISO CHEMBL613527	IC50	4.59	4.59	25860.0	1
SW-620 CHEMBL612262	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LCLC-103H cell line	IC50	=	2500.0	nM	5.6	Growth inhibition against human LCLC-103H cell lines	15189040
Unchecked	EC50	=	2665.0	nM	5.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
HeLa	IC50	=	8000.0	nM	5.1	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	20207049
KYSE-70 cell line	IC50	=	8780.0	nM	5.06	Growth inhibition against human KYSE-70 cell lines	15189040
MCF7	IC50	=	11230.0	nM	4.95	Growth inhibition against human MCF-7 cell lines	15189040
RT-4	IC50	=	14590.0	nM	4.84	Growth inhibition against human RT-4 cell lines	15189040
DAN-G	IC50	=	14990.0	nM	4.82	Growth inhibition against human DAN-G cell lines	15189040
H4	EC50	=	15806.0	nM	4.8	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
5637	IC50	=	17830.0	nM	4.75	Growth inhibition against human 5637 cell lines	15189040
SISO	IC50	=	25860.0	nM	4.59	Growth inhibition against human SISO cell lines	15189040
Unchecked	EC50	=	26582.0	nM	4.58	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
MCF7	IC50	=	30000.0	nM	4.52	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	20207049
SW-620	IC50	=	48000.0	nM	4.32	Cytotoxicity against human SW620 cells after 72 hrs by MTT assay	20207049

PubMed	DOI	Target Context	# Activities
15189040	10.1021/jm0311036	5637	2
15189040	10.1021/jm0311036	KYSE-70 cell line	2
15189040	10.1021/jm0311036	SISO	2
22082667	10.1016/j.bmc.2011.10.062	Lethal factor	1
22082667	10.1016/j.bmc.2011.10.062	Botulinum neurotoxin type A	1
20207049	10.1016/j.ejmech.2010.02.022	NCI-H460	1
20207049	10.1016/j.ejmech.2010.02.022	MCF7	1
20207049	10.1016/j.ejmech.2010.02.022	SW-620	1
20207049	10.1016/j.ejmech.2010.02.022	MIA PaCa-2	1
20207049	10.1016/j.ejmech.2010.02.022	HeLa	1
15189040	10.1021/jm0311036	TERT-RPE1	1
15189040	10.1021/jm0311036	MCF7	1
15189040	10.1021/jm0311036	DAN-G	1
15189040	10.1021/jm0311036	LCLC-103H cell line	1
15189040	10.1021/jm0311036	YAPC	1
15189040	10.1021/jm0311036	KYSE-520 cell line	1
15189040	10.1021/jm0311036	KYSE-150 cell line	1
15189040	10.1021/jm0311036	RT-112	1
15189040	10.1021/jm0311036	RT-4	1

Data from ChEMBL 36 via Core Engine