Compound Detail

CHEMBL113815

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N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1n[nH]c(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113815
Phase	Preclinical
Structure Type	MOL
InChI Key	ASFXIWZYLRAKAV-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.3

MW (Da)

3.04

ALogP

HBA

HBD

121.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LCLC-103H cell line CHEMBL614066	IC50	6.16	6.16	700.0	1
TERT-RPE1 CHEMBL615013	IC50	5.94	5.94	1160.0	1
KYSE-70 cell line CHEMBL614012	IC50	5.93	5.93	1170.0	1
SISO CHEMBL613527	IC50	5.92	5.92	1200.0	1
5637 CHEMBL612565	IC50	5.91	5.91	1220.0	1
KYSE-150 cell line CHEMBL613998	IC50	5.87	5.87	1350.0	1
YAPC CHEMBL612815	IC50	5.85	5.85	1400.0	1
DAN-G CHEMBL614033	IC50	5.82	5.82	1520.0	1
RT-112 CHEMBL614145	IC50	5.82	5.82	1510.0	1
MCF7 CHEMBL387	IC50	5.79	5.79	1620.0	1
KYSE-520 cell line CHEMBL612701	IC50	5.79	5.79	1620.0	1
RT-4 CHEMBL614884	IC50	5.73	5.73	1850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LCLC-103H cell line	IC50	=	700.0	nM	6.16	Growth inhibition against human LCLC-103H cell lines	15189040
TERT-RPE1	IC50	=	1160.0	nM	5.94	Compound was tested for growth inhibition against human h-TERTRPE1 cell lines	15189040
KYSE-70 cell line	IC50	=	1170.0	nM	5.93	Growth inhibition against human KYSE-70 cell lines	15189040
SISO	IC50	=	1200.0	nM	5.92	Growth inhibition against human SISO cell lines	15189040
5637	IC50	=	1220.0	nM	5.91	Growth inhibition against human 5637 cell lines	15189040
KYSE-150 cell line	IC50	=	1350.0	nM	5.87	Growth inhibition against human KYSE-150 cell lines	15189040
YAPC	IC50	=	1400.0	nM	5.85	Compound was tested for growth inhibition against human YAPC cell lines	15189040
RT-112	IC50	=	1510.0	nM	5.82	Growth inhibition against human RT-112 cell lines	15189040
DAN-G	IC50	=	1520.0	nM	5.82	Growth inhibition against human DAN-G cell lines	15189040
KYSE-520 cell line	IC50	=	1620.0	nM	5.79	Growth inhibition against human KYSE-520 cell lines	15189040
MCF7	IC50	=	1620.0	nM	5.79	Growth inhibition against human MCF-7 cell lines	15189040
RT-4	IC50	=	1850.0	nM	5.73	Growth inhibition against human RT-4 cell lines	15189040

PubMed	DOI	Target Context	# Activities
15189040	10.1021/jm0311036	SISO	2
15189040	10.1021/jm0311036	LCLC-103H cell line	2
15189040	10.1021/jm0311036	KYSE-510	1
15189040	10.1021/jm0311036	RT-4	1
15189040	10.1021/jm0311036	RT-112	1
15189040	10.1021/jm0311036	5637	1
15189040	10.1021/jm0311036	KYSE-70 cell line	1
15189040	10.1021/jm0311036	KYSE-150 cell line	1
15189040	10.1021/jm0311036	KYSE-520 cell line	1
15189040	10.1021/jm0311036	YAPC	1
15189040	10.1021/jm0311036	MCF7	1
15189040	10.1021/jm0311036	DAN-G	1
15189040	10.1021/jm0311036	TERT-RPE1	1

Data from ChEMBL 36 via Core Engine