Compound Detail

CHEMBL4462395

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COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462395
Phase	Preclinical
Structure Type	MOL
InChI Key	PVTQCCFMFWASHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

392.4

MW (Da)

5.05

ALogP

HBA

HBD

43.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H19F3N2O3
MW	392.38
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.81

Activity Summary

Kd 8 meas. best 6.32

Ki 4 meas. best 5.6

EC50 1 meas. best 5.0

IC50 1 meas. best 5.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 3 CHEMBL5081	Kd	6.32	6.1933	480.0	3
Epidermal growth factor receptor CHEMBL203	IC50	5.66	5.66	2200.0	1
Cyclin-G-associated kinase CHEMBL4355	Ki	5.6	5.6	2500.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	5.31	5.31	4900.0	1
Serine/threonine-protein kinase NLK CHEMBL5364	Kd	5.19	5.19	6500.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	5.15	5.075	7100.0	2
dengue virus type 2 CHEMBL613966	EC50	5.0	5.0	10000.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Ki	4.82	4.82	15000.0	1
AP2-associated protein kinase 1 CHEMBL3830	Ki	4.11	4.11	78000.0	1
BMP-2-inducible protein kinase CHEMBL4522	Ki	4.02	4.02	95000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 3	Kd	=	480.0	nM	6.32	Binding affinity to human wild type partial length IRAK3 (V147 to E596 residues)...	31129055
Interleukin-1 receptor-associated kinase 3	Kd	=	740.0	nM	6.13	Binding affinity to human IRAK3 (147 to 596 residues) expressed in bacterial exp...	30768268
Interleukin-1 receptor-associated kinase 3	Kd	=	740.0	nM	6.13	Selectivity interaction (Competition-binding assay (DiscoverX)) EUB0000229b IRAK...	-
Epidermal growth factor receptor	IC50	=	2200.0	nM	5.66	Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated E...	30973735
Cyclin-G-associated kinase	Ki	=	2500.0	nM	5.6	Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residu...	30768268
Receptor-interacting serine/threonine-protein kinase 2	Kd	=	4900.0	nM	5.31	Selectivity interaction (Competition-binding assay (DiscoverX)) EUB0000229b RIPK...	-
Serine/threonine-protein kinase NLK	Kd	=	6500.0	nM	5.19	Selectivity interaction (Competition-binding assay (DiscoverX)) EUB0000229b NLK	-
Cyclin-G-associated kinase	Kd	=	7100.0	nM	5.15	Selectivity interaction (Competition-binding assay (DiscoverX)) EUB0000229b GAK	-
dengue virus type 2	EC50	=	10000.0	nM	5.0	Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte...	32631507
Cyclin-G-associated kinase	Kd	=	9900.0	nM	5.0	Binding affinity to human wild type partial length GAK (G13 to Y338 residues) ex...	31129055
Serine/threonine-protein kinase 16	Ki	=	15000.0	nM	4.82	Binding affinity to C-terminal AVI-tagged STK16 (unknown origin) (13 to 305 resi...	30768268
AP2-associated protein kinase 1	Ki	=	78000.0	nM	4.11	Binding affinity to C-terminal AVI-tagged AAK1 (unknown origin) (31 to 396 resid...	30768268
BMP-2-inducible protein kinase	Ki	=	95000.0	nM	4.02	Binding affinity to C-terminal AVI-tagged BMP2K (unknown origin) (38 to 345 resi...	30768268

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303300	Fibroblast	304
-	10.6019/CHEMBL5303300	HEK-293T	304
-	10.6019/CHEMBL5303300	U2OS	304
-	10.6019/CHEMBL5465560	Tyrosine-protein kinase ABL1	13
-	10.6019/CHEMBL5465560	Epidermal growth factor receptor	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5465560	Receptor-type tyrosine-protein kinase FLT3	11
-	10.6019/CHEMBL5465560	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL5465560	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL5303304	U2OS	7
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.6019/CHEMBL5303304	HEK-293T	5
-	10.6019/CHEMBL5303304	Fibroblast	5
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL5465560	Proto-oncogene tyrosine-protein kinase receptor Ret	4
-	10.6019/CHEMBL5465560	Receptor-interacting serine/threonine-protein kinase 2	3
-	10.6019/CHEMBL5465560	Unchecked	3
-	10.6019/CHEMBL5465560	Cyclin-G-associated kinase	3

Data from ChEMBL 36 via Core Engine