Compound Detail

CHEMBL117195

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CN(C)c1ccc(/C=C(\C#N)c2n[nH]c(Cc3ccccc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117195
Phase	Preclinical
Structure Type	MOL
InChI Key	DNVANFZUADSUPK-SFQUDFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

3.53

ALogP

HBA

HBD

68.6

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 5.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5637 CHEMBL612565	IC50	5.86	5.86	1380.0	1
MCF7 CHEMBL387	IC50	5.83	5.83	1490.0	1
LCLC-103H cell line CHEMBL614066	IC50	5.78	5.78	1650.0	1
KYSE-70 cell line CHEMBL614012	IC50	5.6	5.6	2530.0	1
RT-4 CHEMBL614884	IC50	5.6	5.6	2500.0	1
SISO CHEMBL613527	IC50	5.49	5.49	3240.0	1
KYSE-150 cell line CHEMBL613998	IC50	5.47	5.47	3360.0	1
YAPC CHEMBL612815	IC50	5.46	5.46	3480.0	1
RT-112 CHEMBL614145	IC50	5.43	5.43	3690.0	1
DAN-G CHEMBL614033	IC50	5.39	5.39	4110.0	1
KYSE-520 cell line CHEMBL612701	IC50	5.2	5.2	6260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5637	IC50	=	1380.0	nM	5.86	Growth inhibition against human 5637 cell lines	15189040
MCF7	IC50	=	1490.0	nM	5.83	Growth inhibition against human MCF-7 cell lines	15189040
LCLC-103H cell line	IC50	=	1650.0	nM	5.78	Growth inhibition against human LCLC-103H cell lines	15189040
RT-4	IC50	=	2500.0	nM	5.6	Growth inhibition against human RT-4 cell lines	15189040
KYSE-70 cell line	IC50	=	2530.0	nM	5.6	Growth inhibition against human KYSE-70 cell lines	15189040
SISO	IC50	=	3240.0	nM	5.49	Growth inhibition against human SISO cell lines	15189040
KYSE-150 cell line	IC50	=	3360.0	nM	5.47	Growth inhibition against human KYSE-150 cell lines	15189040
YAPC	IC50	=	3480.0	nM	5.46	Compound was tested for growth inhibition against human YAPC cell lines	15189040
RT-112	IC50	=	3690.0	nM	5.43	Growth inhibition against human RT-112 cell lines	15189040
DAN-G	IC50	=	4110.0	nM	5.39	Growth inhibition against human DAN-G cell lines	15189040
KYSE-520 cell line	IC50	=	6260.0	nM	5.2	Growth inhibition against human KYSE-520 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	DAN-G	1
15189040	10.1021/jm0311036	MCF7	1
15189040	10.1021/jm0311036	TERT-RPE1	1

Data from ChEMBL 36 via Core Engine