Compound Detail

CHEMBL5831552

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CC1Nc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5831552
Phase	Preclinical
Structure Type	MOL
InChI Key	TTWJGJUDRLYONZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

2.16

ALogP

HBA

HBD

80.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 8 meas. best 10.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	Kd	10.19	10.19	0.1	2
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	9.82	9.82	0.1	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	8.37	8.37	4.3	2
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	7.19	7.19	65.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	Kd	=	0.065	nM	10.19	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
High affinity nerve growth factor receptor	Kd	=	0.065	nM	10.19	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK2	Kd	=	0.15	nM	9.82	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK2	Kd	=	0.15	nM	9.82	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	4.3	nM	8.37	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	4.3	nM	8.37	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK1	Kd	=	65.0	nM	7.19	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK1	Kd	=	65.0	nM	7.19	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-

Data from ChEMBL 36 via Core Engine