Compound Detail

CHEMBL3808844

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CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3808844
Phase	Preclinical
Structure Type	MOL
InChI Key	ISPBCAXOSOLFME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

560.6

MW (Da)

6.47

ALogP

HBA

HBD

96.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H26F2N4O5
MW	560.56
Aromatic Rings	5
Heavy Atoms	41
NP-Likeness	-1.62

Activity Summary

IC50 25 meas. best 8.32

Kd 12 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	8.32	8.232	4.8	5
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	8.31	7.955	4.9	6
Tyrosine-protein kinase Mer CHEMBL5331	IC50	8.3	7.4525	5.0	4
Hepatocyte growth factor receptor CHEMBL3717	Kd	7.89	7.89	13.0	2
Tyrosine-protein kinase receptor UFO CHEMBL4895	Kd	7.72	7.72	19.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	7.46	7.46	35.0	2
Aurora kinase B CHEMBL2185	IC50	7.44	7.44	36.0	1
Aurora kinase A CHEMBL4722	IC50	7.44	7.44	36.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.29	7.29	51.0	2
Tyrosine-protein kinase Fer CHEMBL3982	Kd	6.97	6.97	107.0	2
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	6.91	6.91	124.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.81	6.81	154.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Kd	6.66	6.66	217.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.47	6.47	338.0	2
Cyclin-dependent kinase 8 CHEMBL5719	IC50	5.5	5.5	3175.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase receptor TYRO3	IC50	=	4.8	nM	8.32	Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Ty...	-
Tyrosine-protein kinase receptor TYRO3	IC50	=	4.8	nM	8.32	Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Ty...	-
Tyrosine-protein kinase receptor TYRO3	IC50	=	4.8	nM	8.32	Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Ty...	-
Tyrosine-protein kinase receptor UFO	IC50	=	4.9	nM	8.31	Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Ty...	-
Tyrosine-protein kinase receptor UFO	IC50	=	4.9	nM	8.31	Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Ty...	-
Tyrosine-protein kinase receptor UFO	IC50	=	4.9	nM	8.31	Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Ty...	-
Tyrosine-protein kinase Mer	IC50	=	5.0	nM	8.3	Affinity Biochemical interaction (HTRF assay) EUB0000147b MERTK	-
Tyrosine-protein kinase receptor TYRO3	IC50	=	8.0	nM	8.1	Affinity Biochemical interaction (HTRF assay) EUB0000147b TYRO3	-
Tyrosine-protein kinase receptor TYRO3	IC50	=	8.0	nM	8.1	Displacement of kinase tracer 236 from GST-tagged Tyro3 (unknown origin) assesse...	24553136
Hepatocyte growth factor receptor	Kd	=	13.0	nM	7.89	Selectivity interaction (Quantitative chemical proteomics (cell-based phosphoryl...	-
Hepatocyte growth factor receptor	Kd	=	13.0	nM	7.89	Binding affinity to c-Met in human Hs-578T cells	24553136
Tyrosine-protein kinase receptor UFO	Kd	=	19.0	nM	7.72	Binding affinity to UFO in human Hs-578T cells	24553136
Tyrosine-protein kinase receptor UFO	Kd	=	19.0	nM	7.72	Affinity On-target Cellular interaction (Quantitative chemical proteomics in Hs5...	-
Tyrosine-protein kinase receptor UFO	IC50	=	19.0	nM	7.72	Inhibition of AXL in human Hs578t cells by homogeneous time-resolved fluorescenc...	26555154
Tyrosine-protein kinase receptor UFO	IC50	=	29.0	nM	7.54	Displacement of kinase tracer 236 from GST-tagged Axl (unknown origin) assessed ...	24553136
Tyrosine-protein kinase receptor UFO	IC50	=	29.0	nM	7.54	Affinity Biochemical interaction (HTRF assay) EUB0000147b AXL	-
Hepatocyte growth factor receptor	IC50	=	35.0	nM	7.46	Selectivity interaction (Enzyme activity (tracer assay)) EUB0000147b MET	-
Hepatocyte growth factor receptor	IC50	=	35.0	nM	7.46	Displacement of kinase tracer 236 from GST-tagged Met (unknown origin) assessed ...	24553136
Aurora kinase A	IC50	=	36.0	nM	7.44	Selectivity interaction (Enzyme activity (tracer assay)) EUB0000147b STK6	-
Aurora kinase B	IC50	=	36.0	nM	7.44	Displacement of kinase tracer 236 from GST-tagged Aurora B (unknown origin) asse...	24553136

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5674860	Colon cancer organoid	24
-	10.6019/CHEMBL5724558	Colon cancer organoid	24
24553136	10.1038/nature12998	Tyrosine-protein kinase ABL1	16
24553136	10.1038/nature12998	Epidermal growth factor receptor	12
-	10.6019/CHEMBL5608141	Colon cancer organoid	12
24553136	10.1038/nature12998	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4689842	Fibroblast	9
24553136	10.1038/nature12998	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL4689842	HEK-293T	8
24553136	10.1038/nature12998	Receptor-type tyrosine-protein kinase FLT3	8
-	10.6019/CHEMBL4689842	U2OS	5
24553136	10.1038/nature12998	Hepatocyte growth factor receptor	5
24553136	10.1038/nature12998	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
24553136	10.1038/nature12998	Proto-oncogene tyrosine-protein kinase receptor Ret	4
24553136	10.1038/nature12998	B16-F10	3
-	10.6019/CHEMBL5212743	Proto-oncogene tyrosine-protein kinase Src	3
-	10.6019/CHEMBL5212743	Hepatocyte growth factor receptor	3
24553136	10.1038/nature12998	4T1	3

Data from ChEMBL 36 via Core Engine