Compound Detail

CHEMBL5977462

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CC1Oc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5977462
Phase	Preclinical
Structure Type	MOL
InChI Key	XYLJTJTWOPEYJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.3

MW (Da)

2.13

ALogP

HBA

HBD

77.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 10 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	8.59	8.59	2.6	2
High affinity nerve growth factor receptor CHEMBL2815	Kd	8.22	8.22	6.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	7.48	7.48	33.0	2
ALK tyrosine kinase receptor CHEMBL4247	Kd	6.7	6.7	200.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	6.55	6.55	280.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Kd	=	2.6	nM	8.59	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK2	Kd	=	2.6	nM	8.59	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
High affinity nerve growth factor receptor	Kd	=	6.0	nM	8.22	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
High affinity nerve growth factor receptor	Kd	=	6.0	nM	8.22	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	33.0	nM	7.48	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	33.0	nM	7.48	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
ALK tyrosine kinase receptor	Kd	=	200.0	nM	6.7	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
ALK tyrosine kinase receptor	Kd	=	200.0	nM	6.7	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK1	Kd	=	280.0	nM	6.55	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK1	Kd	=	280.0	nM	6.55	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-

Data from ChEMBL 36 via Core Engine