Compound Detail

CHEMBL452328

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N#C/C(=C\c1cccnc1)c1nc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL452328
Phase	Preclinical
Structure Type	MOL
InChI Key	FFRPRCXHZNQCIA-XYOKQWHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

246.3

MW (Da)

3.02

ALogP

HBA

HBD

65.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H10N4
MW	246.27
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	-1.69

Activity Summary

IC50 12 meas. best 5.75

EC50 2 meas. best 4.63

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5637 CHEMBL612565	IC50	5.75	5.75	1790.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.71	5.4567	1970.0	3
SISO CHEMBL613527	IC50	5.52	5.52	3020.0	1
MCF7 CHEMBL387	IC50	5.5	5.5	3150.0	1
DAN-G CHEMBL614033	IC50	5.49	5.49	3270.0	1
A-427 CHEMBL614515	IC50	5.48	5.48	3290.0	1
RT-112 CHEMBL614145	IC50	5.46	5.46	3500.0	1
RT-4 CHEMBL614884	IC50	5.46	5.46	3470.0	1
KYSE-510 CHEMBL613868	IC50	5.41	5.41	3920.0	1
YAPC CHEMBL612815	IC50	5.31	5.31	4920.0	1
BJ CHEMBL614358	EC50	4.63	4.63	23471.0	1
Unchecked CHEMBL612545	EC50	4.42	4.42	38043.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5637	IC50	=	1790.0	nM	5.75	Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay	18187237
NON-PROTEIN TARGET	IC50	=	1970.0	nM	5.71	Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay	18187237
SISO	IC50	=	3020.0	nM	5.52	Cytotoxicity against human SISO cells after 96 hrs by microtiter assay	18187237
MCF7	IC50	=	3150.0	nM	5.5	Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay	18187237
DAN-G	IC50	=	3270.0	nM	5.49	Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay	18187237
A-427	IC50	=	3290.0	nM	5.48	Cytotoxicity against human A427 cells after 96 hrs by microtiter assay	18187237
RT-4	IC50	=	3470.0	nM	5.46	Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay	18187237
RT-112	IC50	=	3500.0	nM	5.46	Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay	18187237
KYSE-510	IC50	=	3920.0	nM	5.41	Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay	18187237
NON-PROTEIN TARGET	IC50	=	4250.0	nM	5.37	Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay	18187237
YAPC	IC50	=	4920.0	nM	5.31	Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay	18187237
NON-PROTEIN TARGET	IC50	=	5130.0	nM	5.29	Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay	18187237
BJ	EC50	=	23471.0	nM	4.63	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	38043.0	nM	4.42	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Literature References

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	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