Compound Detail

CHEMBL574738

AST-487

Phase I

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Phase I

CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL574738
Name	AST-487
Phase	Phase I
Structure Type	MOL
InChI Key	ODPGGGTTYSGTGO-UHFFFAOYSA-N

Known Names

Ast-487 NVP-AST-487 NVP-AST487

218

Targets

476

Activities

Assay Types

PK Parameters

Publications

Known Names

Mechanisms

Molecular Properties

529.6

MW (Da)

5.11

ALogP

HBA

HBD

94.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C26H30F3N7O2
MW	529.57
Aromatic Rings	3
Heavy Atoms	38
NP-Likeness	-1.62

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Tyrosine-protein kinase receptor FLT3 inhibitor	INHIBITOR	Receptor-type tyrosine-protein kinase FLT3	✓	✓
Tyrosine-protein kinase receptor RET inhibitor	INHIBITOR	Proto-oncogene tyrosine-protein kinase receptor Ret	✓	✓

Activity Summary

Kd 432 meas. best 9.54

Ki 34 meas. best 8.6

IC50 10 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	Kd	9.54	9.54	0.3	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	9.29	8.53	0.5	12
Cyclin-dependent kinase-like 2 CHEMBL5728	Kd	9.28	9.28	0.5	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	9.17	8.1195	0.7	22
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	9.16	9.16	0.7	2
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	9.04	9.04	0.9	2
Cyclin-dependent kinase 13 CHEMBL1795192	Kd	9.03	9.03	0.9	1
Cyclin-dependent kinase 8 CHEMBL5719	Kd	8.85	8.85	1.4	2
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	Kd	8.82	8.82	1.5	1
Cyclin-dependent kinase 19 CHEMBL6002	Kd	8.82	8.82	1.5	2
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	8.68	7.6293	2.1	15
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Kd	8.64	8.64	2.3	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.6	8.6	2.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.52	7.58	3.0	2
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Kd	8.52	8.52	3.0	2
Muscle, skeletal receptor tyrosine-protein kinase CHEMBL5684	Kd	8.51	8.51	3.1	2
Cyclin-dependent kinase 8 CHEMBL5719	Ki	8.5	8.5	3.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	8.49	8.1833	3.2	6
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	8.47	8.47	3.4	2
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Kd	8.41	8.41	3.9	1
Cyclin-dependent kinase-like 3 CHEMBL1163117	Kd	8.41	8.41	3.9	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	Kd	8.4	8.4	4.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	8.35	8.345	4.5	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.3	8.3	5.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	8.24	8.24	5.8	2
Serine/threonine-protein kinase TAO3 CHEMBL5701	Kd	8.24	8.24	5.8	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.2	8.2	6.3	1
Cyclin-dependent kinase-like 5 CHEMBL1163112	Kd	8.18	8.18	6.6	1
Cyclin-dependent kinase-like 3 CHEMBL1163117	IC50	8.15	8.15	7.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Kd	8.14	8.14	7.3	1
Misshapen-like kinase 1 CHEMBL5518	Kd	8.11	8.11	7.8	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	8.1	8.1	7.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	8.09	8.09	8.1	2
Calcium-dependent protein kinase 1 CHEMBL1908387	Kd	8.07	8.07	8.5	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	7.96	7.96	11.0	2
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	7.96	7.96	11.0	2
Mitogen-activated protein kinase 13 CHEMBL2939	Kd	7.89	7.89	13.0	1
Cyclin-dependent kinase-like 1 CHEMBL5789	Kd	7.89	7.89	13.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Kd	7.85	7.85	14.0	2
Cyclin-dependent kinase 17 CHEMBL5790	Kd	7.82	7.82	15.0	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	7.82	7.82	15.0	2
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.8	7.8	15.8	1
Serine/threonine-protein kinase 35 CHEMBL5651	Kd	7.8	7.8	16.0	1
Cyclin-dependent kinase 14 CHEMBL6162	Kd	7.77	7.77	17.0	2
Ephrin type-A receptor 8 CHEMBL4134	Kd	7.75	7.75	18.0	2
Angiopoietin-1 receptor CHEMBL4128	Kd	7.72	7.72	19.0	2
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	7.7	7.7	20.0	2
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	7.64	7.64	23.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.6	7.6	25.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase receptor Tie-1	Kd	=	0.29	nM	9.54	Binding constant for TIE1 kinase domain	18183025
Tyrosine-protein kinase receptor Tie-1	Kd	=	0.29	nM	9.54	Binding constant for TIE1 kinase domain	22037378
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.51	nM	9.29	Binding constant for FLT3(K663Q) kinase domain	22037378
Cyclin-dependent kinase-like 2	Kd	=	0.52	nM	9.28	Binding constant for CDKL2 kinase domain	22037378
Tyrosine-protein kinase ABL1	Kd	=	0.68	nM	9.17	Binding constant for ABL1-non phosphorylated kinase domain	22037378
Epithelial discoidin domain-containing receptor 1	Kd	=	0.69	nM	9.16	Binding constant for DDR1 kinase domain	18183025
Epithelial discoidin domain-containing receptor 1	Kd	=	0.69	nM	9.16	Binding constant for DDR1 kinase domain	22037378
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.74	nM	9.13	Binding constant for FLT3(R834Q) kinase domain	22037378
Tyrosine-protein kinase ABL1	Kd	=	0.77	nM	9.11	Binding constant for ABL1(F317L)-non phosphorylated kinase domain	22037378
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.79	nM	9.1	Binding constant for FLT3 kinase domain	22037378
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.79	nM	9.1	Binding constant for FLT3 kinase domain	18183025
Serine/threonine-protein kinase 10	Kd	=	0.92	nM	9.04	Binding constant for LOK kinase domain	22037378
Serine/threonine-protein kinase 10	Kd	=	0.92	nM	9.04	Binding constant for LOK kinase domain	18183025
Tyrosine-protein kinase ABL1	Kd	=	0.93	nM	9.03	Binding constant for ABL1(Q252H)-non phosphorylated kinase domain	22037378
Cyclin-dependent kinase 13	Kd	=	0.94	nM	9.03	Binding constant for CDC2L5 kinase domain	22037378
Cyclin-dependent kinase 8	Kd	=	1.4	nM	8.85	Binding constant for CDK8 kinase domain	22037378
Cyclin-dependent kinase 8	Kd	=	1.4	nM	8.85	Binding constant for CDK8 kinase domain	18183025
Cyclin-dependent kinase 19	Kd	=	1.5	nM	8.82	Binding constant for CDK11 kinase domain	18183025
Mitogen-activated protein kinase kinase kinase 7	Kd	=	1.5	nM	8.82	Binding constant for TAK1 kinase domain	22037378
Cyclin-dependent kinase 19	Kd	=	1.5	nM	8.82	Binding constant for CDK11 kinase domain	22037378

Literature References

PubMed	DOI	Target Context	# Activities
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
18183025	10.1038/nbt1358	Epidermal growth factor receptor	10
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
18183025	10.1038/nbt1358	Tyrosine-protein kinase ABL1	7
18183025	10.1038/nbt1358	Receptor-type tyrosine-protein kinase FLT3	6
-	10.6019/CHEMBL5303304	U2OS	6
18183025	10.1038/nbt1358	Mast/stem cell growth factor receptor Kit	5
-	10.6019/CHEMBL5303304	HEK-293T	5
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
-	10.6019/CHEMBL5303304	Fibroblast	4
22037378	10.1038/nbt.1990	Hepatocyte growth factor receptor	3
18183025	10.1038/nbt1358	Ribosomal protein S6 kinase alpha-5	2
22037378	10.1038/nbt.1990	Cyclin-dependent kinase 4	2
18183025	10.1038/nbt1358	Ribosomal protein S6 kinase alpha-6	2
21429632	10.1016/j.ejmech.2011.02.057	Mast/stem cell growth factor receptor Kit	2
18183025	10.1038/nbt1358	Ribosomal protein S6 kinase alpha-1	2
22037378	10.1038/nbt.1990	Fibroblast growth factor receptor 3	2

Data from ChEMBL 36 via Core Engine