Compound Detail

CHEMBL249097

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Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249097
Phase	Preclinical
Structure Type	MOL
InChI Key	SFCBIFOAGRZJNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

335.4

MW (Da)

3.08

ALogP

HBA

HBD

113.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H17N5O2
MW	335.37
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.20

Activity Summary

Kd 19 meas. best 10.0

IC50 6 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ephrin type-A receptor 3 CHEMBL4954	Kd	10.0	10.0	0.1	1
Tyrosine-protein kinase Fgr CHEMBL4454	Kd	9.52	9.52	0.3	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	9.4	9.4	0.4	1
Unchecked CHEMBL612545	Kd	9.0	9.0	1.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	9.0	9.0	1.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Kd	9.0	9.0	1.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Kd	8.7	8.7	2.0	1
Tyrosine-protein kinase TXK CHEMBL4367	IC50	8.7	8.7	2.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	8.52	8.52	3.0	1
Ephrin type-A receptor 5 CHEMBL3987	Kd	8.52	8.52	3.0	1
Ephrin type-A receptor 4 CHEMBL3988	Kd	8.3	8.3	5.0	1
Ephrin type-A receptor 1 CHEMBL5810	Kd	8.3	8.3	5.0	1
Ephrin type-B receptor 2 CHEMBL3290	Kd	8.15	8.15	7.0	1
Ephrin type-A receptor 2 CHEMBL2068	Kd	8.1	8.1	8.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.05	8.05	9.0	1
Tyrosine-protein kinase TXK CHEMBL4367	Kd	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase LCK CHEMBL2480	IC50	7.89	7.89	13.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.85	7.85	14.0	1
Ephrin type-A receptor 6 CHEMBL4526	Kd	7.7	7.7	20.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.58	7.58	26.0	1
Tyrosine-protein kinase CSK CHEMBL2634	Kd	7.55	7.55	28.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	Kd	7.44	7.44	36.0	1
Ephrin type-B receptor 3 CHEMBL4901	Kd	7.09	7.09	81.0	1
Atypical kinase COQ8B, mitochondrial CHEMBL5753	Kd	6.89	6.89	129.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Kd	6.58	6.58	264.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ephrin type-A receptor 3	Kd	=	0.1	nM	10.0	Binding affinity to human EPHA3	19035792
Tyrosine-protein kinase Fgr	Kd	=	0.3	nM	9.52	Binding affinity to human FGR	19035792
Tyrosine-protein kinase Fyn	Kd	=	0.4	nM	9.4	Binding affinity to human FYN	19035792
Tyrosine-protein kinase Yes	Kd	=	1.0	nM	9.0	Binding affinity to human YES	19035792
Tyrosine-protein kinase Blk	Kd	=	1.0	nM	9.0	Binding affinity to human BLK	19035792
Unchecked	Kd	=	1.0	nM	9.0	Binding affinity to human ACTR2B	19035792
Tyrosine-protein kinase TXK	IC50	=	2.0	nM	8.7	Inhibition of Txk	17600705
Protein-tyrosine kinase 6	Kd	=	2.0	nM	8.7	Binding affinity to human BRK	19035792
Tyrosine-protein kinase Lyn	IC50	=	3.0	nM	8.52	Inhibition of Lyn	17600705
Ephrin type-A receptor 5	Kd	=	3.0	nM	8.52	Binding affinity to human EPHA5	19035792
Ephrin type-A receptor 4	Kd	=	5.0	nM	8.3	Binding affinity to human EPHA4	19035792
Ephrin type-A receptor 1	Kd	=	5.0	nM	8.3	Binding affinity to human EPHA1	19035792
Ephrin type-B receptor 2	Kd	=	7.0	nM	8.15	Binding affinity to human EPHB2	19035792
Ephrin type-A receptor 2	Kd	=	8.0	nM	8.1	Binding affinity to human EPHA2	19035792
Tyrosine-protein kinase BTK	IC50	=	9.0	nM	8.05	Inhibition of Btk	17600705
Tyrosine-protein kinase TXK	Kd	=	10.0	nM	8.0	Binding affinity to human TXK	19035792
Proto-oncogene tyrosine-protein kinase LCK	IC50	=	13.0	nM	7.89	Inhibition of murine Lck by TR-FRET assay	17600705
Tyrosine-protein kinase Lck	IC50	=	14.0	nM	7.85	Inhibition of human Lck by TR-FRET assay	17600705
Ephrin type-A receptor 6	Kd	=	20.0	nM	7.7	Binding affinity to human EPHA6	19035792
Tyrosine-protein kinase SYK	IC50	=	26.0	nM	7.58	Inhibition of Syk	17600705

Literature References

PubMed	DOI	Target Context	# Activities
19035792	10.1021/jm8011036	Unchecked	9
19035792	10.1021/jm8011036	Atypical kinase COQ8B, mitochondrial	3
19035792	10.1021/jm8011036	Tyrosine-protein kinase Yes	2
19035792	10.1021/jm8011036	Ephrin type-B receptor 2	2
19035792	10.1021/jm8011036	Ephrin type-A receptor 6	2
19035792	10.1021/jm8011036	Ephrin type-A receptor 4	2
19035792	10.1021/jm8011036	Ephrin type-A receptor 5	2
19035792	10.1021/jm8011036	Ephrin type-A receptor 3	2
19035792	10.1021/jm8011036	Tyrosine-protein kinase receptor TYRO3	2
19035792	10.1021/jm8011036	Tyrosine-protein kinase CSK	2
19035792	10.1021/jm8011036	Protein-tyrosine kinase 6	2
19035792	10.1021/jm8011036	Tyrosine-protein kinase Fgr	2
19035792	10.1021/jm8011036	Tyrosine-protein kinase Fyn	2
19035792	10.1021/jm8011036	Ephrin type-A receptor 1	2
19035792	10.1021/jm8011036	Tyrosine-protein kinase Blk	2
19035792	10.1021/jm8011036	Tyrosine-protein kinase TXK	2
19035792	10.1021/jm8011036	Cytoplasmic tyrosine-protein kinase BMX	2
19035792	10.1021/jm8011036	Ephrin type-B receptor 3	2
19035792	10.1021/jm8011036	Ribosomal protein S6 kinase alpha-4	2
19035792	10.1021/jm8011036	Ephrin type-A receptor 2	2

Data from ChEMBL 36 via Core Engine