Compound Detail

CHEMBL1908396

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COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1908396
Phase	Preclinical
Structure Type	MOL
InChI Key	SHPFDGWALWEPGS-UHFFFAOYSA-N

Targets

119

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

480.6

MW (Da)

5.39

ALogP

HBA

HBD

103.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H24N4O5S
MW	480.55
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.19

Activity Summary

Kd 92 meas. best 9.54

IC50 25 meas. best 7.52

EC50 2 meas. best 7.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	9.54	9.54	0.3	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	9.34	7.86	0.5	8
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	9.31	9.31	0.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	9.08	9.08	0.8	1
Ephrin type-B receptor 6 CHEMBL5836	Kd	8.3	8.3	5.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	8.13	8.13	7.4	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	7.92	7.92	12.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Kd	7.75	7.75	18.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	7.66	7.66	22.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.52	5.41	30.0	7
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	7.22	7.22	60.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.19	6.3592	64.0	13
Protein-tyrosine kinase 6 CHEMBL4601	Kd	7.16	7.16	70.0	1
BaF3 CHEMBL614524	EC50	7.12	7.12	76.0	1
NFS-60 CHEMBL614199	EC50	7.11	7.11	77.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	7.06	7.06	88.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Kd	6.92	6.92	120.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Kd	6.89	6.89	130.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	6.85	6.85	140.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Kd	6.85	6.85	140.0	1
Aurora kinase C CHEMBL3935	Kd	6.82	6.82	150.0	1
Aurora kinase B CHEMBL2185	Kd	6.8	6.8	160.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.7	5.876	200.0	5
Activated CDC42 kinase 1 CHEMBL4599	Kd	6.6	6.6	250.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.58	6.58	260.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	6.54	6.54	290.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	6.51	6.51	310.0	1
TGF-beta receptor type-2 CHEMBL4267	Kd	6.5	6.5	320.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Kd	6.41	6.41	390.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Kd	6.4	6.4	400.0	1
Tyrosine-protein kinase HCK CHEMBL3234	Kd	6.36	6.36	440.0	1
Tyrosine-protein kinase Mer CHEMBL5331	Kd	6.34	6.34	460.0	1
LIM domain kinase 2 CHEMBL5932	Kd	6.3	6.3	500.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	6.28	6.28	520.0	1
Hepatocyte growth factor receptor CHEMBL3717	Kd	6.25	6.0433	560.0	3
Tyrosine-protein kinase Lyn CHEMBL3905	Kd	6.15	6.15	710.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	6.04	5.82	920.0	2
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	6.02	6.02	950.0	1
Dual specificity testis-specific protein kinase 1 CHEMBL5604	Kd	5.96	5.96	1100.0	1
Serine/threonine-protein kinase Nek11 CHEMBL5638	Kd	5.96	5.96	1100.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	5.82	5.82	1500.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Kd	5.77	5.77	1700.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	Kd	5.75	5.75	1800.0	1
Calcium-dependent protein kinase 1 CHEMBL1908387	Kd	5.75	5.75	1800.0	1
Epidermal growth factor receptor CHEMBL203	Kd	5.7	5.5833	2000.0	3
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Kd	5.7	5.7	2000.0	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	Kd	5.66	5.66	2200.0	1
TRAF2 and NCK-interacting protein kinase CHEMBL4527	Kd	5.64	5.64	2300.0	1
Interleukin-1 receptor-associated kinase 3 CHEMBL5081	Kd	5.64	5.64	2300.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Kd	5.64	5.64	2300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	Kd	=	0.29	nM	9.54	Binding constant for PDGFRB kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	0.46	nM	9.34	Binding constant for KIT(V559D) kinase domain	22037378
Platelet-derived growth factor receptor alpha	Kd	=	0.49	nM	9.31	Binding constant for PDGFRA kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	0.69	nM	9.16	Binding constant for KIT kinase domain	22037378
Macrophage colony-stimulating factor 1 receptor	Kd	=	0.83	nM	9.08	Binding constant for CSF1R kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	0.86	nM	9.07	Binding constant for KIT(L576P) kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	3.2	nM	8.49	Binding constant for KIT(V559D,V654A) kinase domain	22037378
Ephrin type-B receptor 6	Kd	=	5.0	nM	8.3	Binding constant for EPHB6 kinase domain	22037378
Dual specificity mitogen-activated protein kinase kinase 5	Kd	=	7.4	nM	8.13	Binding constant for MEK5 kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	10.0	nM	8.0	Binding constant for KIT(V559D,T670I) kinase domain	22037378
Epithelial discoidin domain-containing receptor 1	Kd	=	12.0	nM	7.92	Binding constant for DDR1 kinase domain	22037378
Vascular endothelial growth factor receptor 2	Kd	=	18.0	nM	7.75	Binding constant for VEGFR2 kinase domain	22037378
Serine/threonine-protein kinase 10	Kd	=	22.0	nM	7.66	Binding constant for LOK kinase domain	22037378
Macrophage colony-stimulating factor 1 receptor	IC50	=	30.0	nM	7.52	Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in S...	34606263
Mast/stem cell growth factor receptor Kit	Kd	=	38.0	nM	7.42	Binding constant for KIT(A829P) kinase domain	22037378
STE20-like serine/threonine-protein kinase	Kd	=	60.0	nM	7.22	Binding constant for SLK kinase domain	22037378
Tyrosine-protein kinase ABL1	Kd	=	64.0	nM	7.19	Binding constant for ABL1(Q252H)-non phosphorylated kinase domain	22037378
Protein-tyrosine kinase 6	Kd	=	70.0	nM	7.16	Binding constant for BRK kinase domain	22037378
BaF3	EC50	=	76.0	nM	7.12	Antiproliferative activity against mouse BaF3 cells transfected with human ETV6-...	34606263
NFS-60	EC50	=	77.0	nM	7.11	Antiproliferative activity against mouse NFS-60 cells transfected with human ETV...	34606263

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
26254279	10.18632/oncotarget.4214	Macrophage colony-stimulating factor 1 receptor	9
26254279	10.18632/oncotarget.4214	Platelet-derived growth factor receptor beta	9
26254279	10.18632/oncotarget.4214	Mast/stem cell growth factor receptor Kit	9
26254279	10.18632/oncotarget.4214	Unchecked	9
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
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
22037378	10.1038/nbt.1990	Hepatocyte growth factor receptor	3
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-6	2
22037378	10.1038/nbt.1990	Non-receptor tyrosine-protein kinase TYK2	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-5	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-4	2
22037378	10.1038/nbt.1990	Serine/threonine-protein kinase B-raf	2
22037378	10.1038/nbt.1990	Fibroblast growth factor receptor 3	2
22037378	10.1038/nbt.1990	Leucine-rich repeat serine/threonine-protein kinase 2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2

Data from ChEMBL 36 via Core Engine