Compound Detail

CHEMBL86755

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O=C1Nc2ccccc2/C1=C/c1ccc[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL86755
Phase	Preclinical
Structure Type	MOL
InChI Key	SEZFNTZQMWJIAI-FLIBITNWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

210.2

MW (Da)

2.51

ALogP

HBA

HBD

44.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H10N2O
MW	210.24
Aromatic Rings	2
Heavy Atoms	16
NP-Likeness	-0.36

Activity Summary

IC50 16 meas. best 6.85

Kd 2 meas. best 6.45

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.85	6.85	140.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.46	6.46	350.0	1
Serine/threonine-protein kinase 17B CHEMBL3980	Kd	6.45	6.45	353.0	1
SRSF protein kinase 1 CHEMBL4375	Kd	6.44	6.44	361.0	1
MV4-11 CHEMBL613835	IC50	6.42	6.42	380.0	1
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	6.41	6.41	390.0	1
Unchecked CHEMBL612545	IC50	6.41	5.605	390.0	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.34	6.34	460.0	1
Serine/threonine-protein kinase tousled-like 2 CHEMBL5404	IC50	6.33	6.33	470.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	6.28	6.015	520.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.05	6.05	900.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.64	5.58	2300.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.1	4.935	8000.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.92	4.92	12000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	140.0	nM	6.85	In vitro inhibition of KDR	16107139
Receptor-type tyrosine-protein kinase FLT3	IC50	=	350.0	nM	6.46	Inhibition of FLT3 by ELISA-based kinase assay	20117004
Serine/threonine-protein kinase 17B	Kd	=	353.0	nM	6.45	Binding affinity to human DRAK2	19035792
SRSF protein kinase 1	Kd	=	361.0	nM	6.44	Binding affinity to human SRPK1	19035792
MV4-11	IC50	=	380.0	nM	6.42	Cytotoxicity in human MV4-11 cells assessed as inhibition of cellular viability ...	30742435
Unchecked	IC50	=	390.0	nM	6.41	Inhibition of VEGFR	19035792
Vascular endothelial growth factor receptor 1	IC50	=	390.0	nM	6.41	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	460.0	nM	6.34	Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells	20117004
Serine/threonine-protein kinase tousled-like 2	IC50	=	470.0	nM	6.33	Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition a...	38636130
3-phosphoinositide-dependent protein kinase 1	IC50	=	520.0	nM	6.28	Inhibition of PDK1	17531483
Tyrosine-protein kinase JAK3	IC50	=	900.0	nM	6.05	Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.	12941344
3-phosphoinositide-dependent protein kinase 1	IC50	=	1800.0	nM	5.75	Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay	17531483
RAC-alpha serine/threonine-protein kinase	IC50	=	2300.0	nM	5.64	Inhibition of cAKT	17531483
RAC-alpha serine/threonine-protein kinase	IC50	=	3000.0	nM	5.52	Inhibition of Akt phosphorylation in PC3 cells	17531483
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Growth inhibition of mouse BaPTC2 cells assessed as incorporation of [3H]thymidi...	20117004
Platelet-derived growth factor receptor beta	IC50	=	12000.0	nM	4.92	Test concentration required to achieve 50% inhibition of tyrosine phosphorylatio...	9651163
Unchecked	IC50	=	16000.0	nM	4.8	Inhibition of PKA	17531483
NON-PROTEIN TARGET	IC50	=	17000.0	nM	4.77	Growth inhibition of mouse BA/F3 cells assessed as incorporation of [3H]thymidin...	20117004

Literature References

PubMed	DOI	Target Context	# Activities
19035792	10.1021/jm8011036	Unchecked	9
30742435	10.1021/acs.jmedchem.8b01714	Receptor-type tyrosine-protein kinase FLT3	4
17531483	10.1016/j.bmcl.2007.04.071	RAC-alpha serine/threonine-protein kinase	2
19035792	10.1021/jm8011036	Ribosomal protein S6 kinase alpha-4	2
19035792	10.1021/jm8011036	Mitogen-activated protein kinase kinase kinase kinase 4	2
19035792	10.1021/jm8011036	Atypical kinase COQ8B, mitochondrial	2
19035792	10.1021/jm8011036	SRSF protein kinase 1	2
19035792	10.1021/jm8011036	Serine/threonine-protein kinase 17B	2
17531483	10.1016/j.bmcl.2007.04.071	3-phosphoinositide-dependent protein kinase 1	2
20117004	10.1016/j.bmc.2010.01.011	NON-PROTEIN TARGET	2
16107139	10.1021/jm0504151	PBMC	1
17531483	10.1016/j.bmcl.2007.04.071	Unchecked	1
38636130	10.1016/j.ejmech.2024.116357	NT-3 growth factor receptor	1
9651163	10.1021/jm980123i	Insulin-like growth factor 1 receptor	1
19035792	10.1021/jm8011036	RAC-alpha serine/threonine-protein kinase	1
9651163	10.1021/jm980123i	Receptor tyrosine-protein kinase erbB-2	1
19035792	10.1021/jm8011036	RAC-gamma serine/threonine-protein kinase	1
19035792	10.1021/jm8011036	Protein kinase C alpha type	1
9651163	10.1021/jm980123i	Epidermal growth factor receptor	1
9651163	10.1021/jm980123i	Vascular endothelial growth factor receptor 1	1

Data from ChEMBL 36 via Core Engine