Compound Detail

CHEMBL455399

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N#C/C(=C\c1ccccn1)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL455399
Phase	Preclinical
Structure Type	MOL
InChI Key	GJGQVPXHUUNRPB-PKNBQFBNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

3.76

ALogP

HBA

HBD

49.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 5.36

EC50 1 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ion channel NompC CHEMBL1293245	EC50	6.17	6.17	672.0	1
MCF7 CHEMBL387	IC50	5.36	5.36	4340.0	1
SISO CHEMBL613527	IC50	5.25	5.25	5690.0	1
A-427 CHEMBL614515	IC50	5.22	5.22	6050.0	1
DAN-G CHEMBL614033	IC50	5.19	5.19	6470.0	1
5637 CHEMBL612565	IC50	5.18	5.18	6650.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.14	5.0967	7280.0	3
RT-112 CHEMBL614145	IC50	5.09	5.09	8190.0	1
YAPC CHEMBL612815	IC50	5.08	5.08	8270.0	1
RT-4 CHEMBL614884	IC50	5.01	5.01	9690.0	1
KYSE-510 CHEMBL613868	IC50	4.88	4.88	13030.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ion channel NompC	EC50	=	672.0	nM	6.17	PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for a...	-
MCF7	IC50	=	4340.0	nM	5.36	Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay	18187237
SISO	IC50	=	5690.0	nM	5.25	Cytotoxicity against human SISO cells after 96 hrs by microtiter assay	18187237
A-427	IC50	=	6050.0	nM	5.22	Cytotoxicity against human A427 cells after 96 hrs by microtiter assay	18187237
DAN-G	IC50	=	6470.0	nM	5.19	Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay	18187237
5637	IC50	=	6650.0	nM	5.18	Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay	18187237
NON-PROTEIN TARGET	IC50	=	7280.0	nM	5.14	Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay	18187237
NON-PROTEIN TARGET	IC50	=	7800.0	nM	5.11	Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay	18187237
RT-112	IC50	=	8190.0	nM	5.09	Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay	18187237
YAPC	IC50	=	8270.0	nM	5.08	Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay	18187237
NON-PROTEIN TARGET	IC50	=	9180.0	nM	5.04	Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay	18187237
RT-4	IC50	=	9690.0	nM	5.01	Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay	18187237
KYSE-510	IC50	=	13030.0	nM	4.88	Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay	18187237

PubMed	DOI	Target Context	# Activities
18187237	10.1016/j.ejmech.2007.11.017	NON-PROTEIN TARGET	3
18187237	10.1016/j.ejmech.2007.11.017	No relevant target	1
18187237	10.1016/j.ejmech.2007.11.017	RT-4	1
18187237	10.1016/j.ejmech.2007.11.017	RT-112	1
18187237	10.1016/j.ejmech.2007.11.017	5637	1
18187237	10.1016/j.ejmech.2007.11.017	KYSE-510	1
18187237	10.1016/j.ejmech.2007.11.017	YAPC	1
18187237	10.1016/j.ejmech.2007.11.017	DAN-G	1
18187237	10.1016/j.ejmech.2007.11.017	SISO	1
18187237	10.1016/j.ejmech.2007.11.017	MCF7	1
18187237	10.1016/j.ejmech.2007.11.017	A-427	1

Data from ChEMBL 36 via Core Engine