Compound Detail

CHEMBL5770246

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C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5770246
Phase	Preclinical
Structure Type	MOL
InChI Key	TTWJGJUDRLYONZ-SNVBAGLBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

341.4

MW (Da)

2.16

ALogP

HBA

HBD

80.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16FN5O2
MW	341.35
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.74

Activity Summary

Kd 12 meas. best 10.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	10.32	10.32	0.0	2
High affinity nerve growth factor receptor CHEMBL2815	Kd	10.29	10.29	0.1	2
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Kd	9.14	9.14	0.7	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	8.74	8.74	1.8	2
ALK tyrosine kinase receptor CHEMBL4247	Kd	8.17	8.17	6.8	2
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	7.43	7.43	37.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Kd	=	0.048	nM	10.32	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK2	Kd	=	0.048	nM	10.32	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
High affinity nerve growth factor receptor	Kd	=	0.051	nM	10.29	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
High affinity nerve growth factor receptor	Kd	=	0.051	nM	10.29	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Proto-oncogene tyrosine-protein kinase ROS	Kd	=	0.73	nM	9.14	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Proto-oncogene tyrosine-protein kinase ROS	Kd	=	0.73	nM	9.14	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	1.8	nM	8.74	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	1.8	nM	8.74	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
ALK tyrosine kinase receptor	Kd	=	6.8	nM	8.17	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
ALK tyrosine kinase receptor	Kd	=	6.8	nM	8.17	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK1	Kd	=	37.0	nM	7.43	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK1	Kd	=	37.0	nM	7.43	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-

Data from ChEMBL 36 via Core Engine