Compound Detail

CHEMBL1370276

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O=C(Nc1ccncc1)c1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1370276
Phase	Preclinical
Structure Type	MOL
InChI Key	VLBULEGEZPKUMX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

234.2

MW (Da)

2.61

ALogP

HBA

HBD

42.0

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.49

Ki 3 meas. best 6.27

IC50 2 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.27	6.27	540.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.55	5.55	2800.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	5.51	5.51	3100.0	1
Unchecked CHEMBL612545	EC50	5.49	5.49	3270.0	1
HEK293 CHEMBL614818	IC50	5.41	5.385	3912.5	2
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	5.34	5.34	4550.0	1
HEK293 CHEMBL614818	EC50	5.04	5.04	9170.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	4.62	4.62	24082.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Ki	=	540.0	nM	6.27	Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 ...	23867602
Tyrosine-protein kinase JAK2	Ki	=	2800.0	nM	5.55	Inhibition of JAK2 (unknown origin)	23867602
Tyrosine-protein kinase JAK1	Ki	=	3100.0	nM	5.51	Inhibition of JAK1 (unknown origin)	23867602
Unchecked	EC50	=	3270.0	nM	5.49	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi...	-
HEK293	IC50	=	3912.5	nM	5.41	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
HEK293	IC50	=	4326.0	nM	5.36	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	4550.0	nM	5.34	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	EC50	=	9170.0	nM	5.04	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Heat shock factor protein 1	EC50	=	24082.0	nM	4.62	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-

PubMed	DOI	Target Context	# Activities
23867602	10.1016/j.ejmech.2013.03.070	Tyrosine-protein kinase JAK1	1
23867602	10.1016/j.ejmech.2013.03.070	Tyrosine-protein kinase JAK2	1
23867602	10.1016/j.ejmech.2013.03.070	Non-receptor tyrosine-protein kinase TYK2	1

Data from ChEMBL 36 via Core Engine