Compound Detail

CHEMBL127907

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COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL127907
Phase	Preclinical
Structure Type	MOL
InChI Key	BNDYIYYKEIXHNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

297.3

MW (Da)

3.10

ALogP

HBA

HBD

76.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C16H15N3O3
MW	297.31
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-0.56

Activity Summary

IC50 21 meas. best 8.7

Kd 4 meas. best 6.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 3-kinase regulatory subunit alpha CHEMBL2506	IC50	8.7	8.7	2.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.35	8.35	4.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.3	7.08	50.0	7
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.7	6.7	200.0	2
Tau-tubulin kinase 1 CHEMBL1926492	Kd	6.62	6.62	240.0	2
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	6.42	6.42	380.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.0	6.0	1000.0	1
Ephrin type-B receptor 2 CHEMBL3290	IC50	5.92	5.92	1200.0	1
Unchecked CHEMBL612545	IC50	5.92	5.44	1200.0	2
Ephrin type-B receptor 2 CHEMBL3290	Kd	5.62	5.62	2400.0	1
Unchecked CHEMBL612545	Kd	5.62	5.62	2400.0	1
Tau-tubulin kinase 1 CHEMBL1926492	IC50	5.34	5.34	4610.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	4.96	4.96	11000.0	1
HepG2 CHEMBL395	IC50	4.75	4.75	18000.0	1
MCF7 CHEMBL387	IC50	4.62	4.62	24000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 3-kinase regulatory subunit alpha	IC50	=	2.0	nM	8.7	Inhibition of PI3K	18077363
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	4.5	nM	8.35	Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	50.0	nM	7.3	Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP...	10639280
Vascular endothelial growth factor receptor 2	IC50	=	50.0	nM	7.3	Inhibition of KDR	17306530
Vascular endothelial growth factor receptor 2	IC50	=	50.0	nM	7.3	Inhibition of KDR (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	50.0	nM	7.3	Inhibition of KDR (unknown origin)	30342424
Vascular endothelial growth factor receptor 2	IC50	=	66.0	nM	7.18	Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	74.0	nM	7.13	Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay	33460739
Vascular endothelial growth factor receptor 1	IC50	=	200.0	nM	6.7	In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 ...	10639280
Vascular endothelial growth factor receptor 1	IC50	=	200.0	nM	6.7	Inhibition of FLT (unknown origin)	30342424
Tau-tubulin kinase 1	Kd	=	240.0	nM	6.62	Binding affinity to CM5 sensor chip immobilized C-terminal His6/TEV fused-GST-ta...	34978799
Tau-tubulin kinase 1	Kd	=	240.0	nM	6.62	Binding affinity to phosphorylated TTBK1 (unknown origin) by SPR analysis	30342424
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	380.0	nM	6.42	Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	890.0	nM	6.05	Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as re...	26874741
Cyclin-dependent kinase 2	IC50	=	1000.0	nM	6.0	Inhibition of Cdk2	18077363
Ephrin type-B receptor 2	IC50	=	1200.0	nM	5.92	Inhibition of EPH receptor B2 using ELISA	15857128
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of EphB2 receptor tyrosine kinase in ELISA assay	15456253
Unchecked	Kd	=	2400.0	nM	5.62	Binding constant for EphB2 tyrosine kinase	15456253
Ephrin type-B receptor 2	Kd	=	2400.0	nM	5.62	Equilibrium binding constant for EPH receptor B2	15857128
Tau-tubulin kinase 1	IC50	=	4610.0	nM	5.34	Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera...	33944571

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	U2OS	8
-	10.6019/CHEMBL5303304	HEK-293T	7
15857128	10.1021/jm0492204	Ephrin type-B receptor 2	3
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
-	10.6019/CHEMBL5303304	Fibroblast	2
26874741	10.1016/j.ejmech.2016.01.039	Vascular endothelial growth factor receptor 2	2
12930149	10.1021/jm0300983	Plasmodium falciparum	2
15456253	10.1021/jm049733a	Unchecked	2
26874741	10.1016/j.ejmech.2016.01.039	Unchecked	2
18077363	10.1073/pnas.0708800104	Cyclin-dependent kinase 2	2
-	10.1039/C0MD00115E	Vascular endothelial growth factor receptor 2	2
30342424	10.1016/j.ejmech.2018.10.030	Tau-tubulin kinase 1	2
18077363	10.1073/pnas.0708800104	Phosphatidylinositol 3-kinase regulatory subunit alpha	1
-	10.1039/C0MD00115E	Receptor tyrosine-protein kinase erbB-2	1
-	10.1039/C0MD00115E	Epidermal growth factor receptor	1
12930149	10.1021/jm0300983	Protein kinase Pfmrk	1
10639280	10.1021/jm990345w	VEGF-receptor 2 and Fibroblast growth factor receptor 1	1
10639280	10.1021/jm990345w	Unchecked	1
-	10.6019/CHEMBL5308504	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine