Compound Detail

CHEMBL6044141

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CN1Cc2cc(F)ccc2OCCNC(=O)c2cnn3ccc1nc23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6044141
Phase	Preclinical
Structure Type	MOL
InChI Key	NRFMLFPXDKIQBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

341.4

MW (Da)

1.63

ALogP

HBA

HBD

71.8

PSA (Å²)

0.67

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	-1.28

Activity Summary

Kd 15 meas. best 10.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	Kd	10.51	10.51	0.0	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Kd	9.74	9.74	0.2	2
NT-3 growth factor receptor CHEMBL5608	Kd	9.52	9.52	0.3	2
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	8.54	8.54	2.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	8.32	8.32	4.8	2
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Kd	7.68	7.68	21.0	2
ALK tyrosine kinase receptor CHEMBL4247	Kd	7.1	7.1	80.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	6.92	6.92	120.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	Kd	=	0.031	nM	10.51	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
High affinity nerve growth factor receptor	Kd	=	0.031	nM	10.51	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
BDNF/NT-3 growth factors receptor	Kd	=	0.18	nM	9.74	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
BDNF/NT-3 growth factors receptor	Kd	=	0.18	nM	9.74	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
NT-3 growth factor receptor	Kd	=	0.3	nM	9.52	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
NT-3 growth factor receptor	Kd	=	0.3	nM	9.52	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Serine/threonine-protein kinase PLK4	Kd	=	2.9	nM	8.54	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK2	Kd	=	4.8	nM	8.32	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK2	Kd	=	4.8	nM	8.32	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Proto-oncogene tyrosine-protein kinase ROS	Kd	=	21.0	nM	7.68	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Proto-oncogene tyrosine-protein kinase ROS	Kd	=	21.0	nM	7.68	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
ALK tyrosine kinase receptor	Kd	=	80.0	nM	7.1	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
ALK tyrosine kinase receptor	Kd	=	80.0	nM	7.1	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	120.0	nM	6.92	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-
Tyrosine-protein kinase JAK3	Kd	=	120.0	nM	6.92	Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t...	-

Data from ChEMBL 36 via Core Engine