Compound Detail

CHEMBL207649

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CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL207649
Phase	Preclinical
Structure Type	MOL
InChI Key	IAVCEBMLYVGBLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

293.4

MW (Da)

4.07

ALogP

HBA

HBD

50.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H16FN3
MW	293.35
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-0.78

Activity Summary

Ki 7 meas. best 9.7

Kd 4 meas. best 8.38

IC50 2 meas. best 5.83

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.7	9.02	0.2	2
Unchecked CHEMBL612545	Kd	8.38	8.38	4.2	1
Microtubule-associated protein tau CHEMBL1293224	Ki	8.02	7.305	9.5	2
Alpha-synuclein CHEMBL6152	Kd	7.79	7.79	16.1	2
Alpha-synuclein CHEMBL6152	Ki	7.6	7.6	25.1	1
Microtubule-associated protein tau CHEMBL1293224	Kd	7.46	7.46	34.9	1
Amyloid-beta precursor protein CHEMBL2487	Ki	6.82	6.79	152.0	2
Unchecked CHEMBL612545	IC50	5.83	5.83	1467.0	1
Microtubule-associated protein tau CHEMBL1293224	IC50	5.79	5.79	1635.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.2	nM	9.7	Binding affinity to amyloid beta (unknown origin) aggregates	35759679
Unchecked	Kd	=	4.2	nM	8.38	In Vitro Direct Determination By Fluorescence: Table 6 & 7: Fresh solutions of e...	-
Unchecked	Ki	=	4.6	nM	8.34	In Vitro Inhibition Assay: Table 5: Fresh solutions of the test compounds (2.5 m...	-
Microtubule-associated protein tau	Ki	=	9.5	nM	8.02	In Vitro Inhibition Assay: Table 5: Fresh solutions of the test compounds (2.5 m...	-
Alpha-synuclein	Kd	=	16.1	nM	7.79	In Vitro Direct Determination By Fluorescence: Table 6 & 7: Fresh solutions of e...	-
Alpha-synuclein	Kd	=	16.1	nM	7.79	In Vitro Direct Determination By Fluorescence: Table 6 & 7: Fresh solutions of e...	-
Alpha-synuclein	Ki	=	25.1	nM	7.6	In Vitro Inhibition Assay: Table 5: Fresh solutions of the test compounds (2.5 m...	-
Microtubule-associated protein tau	Kd	=	34.9	nM	7.46	In Vitro Direct Determination By Fluorescence: Table 6 & 7: Fresh solutions of e...	-
Amyloid-beta precursor protein	Ki	=	152.0	nM	6.82	Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine fr...	16640346
Amyloid-beta precursor protein	Ki	=	172.0	nM	6.76	Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain...	19845387
Microtubule-associated protein tau	Ki	=	256.0	nM	6.59	Competitive Binding Assay: For tau imaging probes other than THK-5105, binding t...	-
Unchecked	IC50	=	1467.0	nM	5.83	Displacement of thiazine red R from amyloid beta (1 to 40) aggregate after 30 mi...	23127889
Microtubule-associated protein tau	IC50	=	1635.0	nM	5.79	Displacement of thiazine red R from human Tau aggregate expressed in Escherichia...	23127889

Literature References

PubMed	DOI	Target Context	# Activities
24900752	10.1021/ml400276w	Amyloid-beta precursor protein	3
24900752	10.1021/ml400276w	Microtubule-associated protein tau	3
16640346	10.1021/jm051020k	Amyloid-beta precursor protein	2
19845387	10.1021/jm901039z	Amyloid-beta precursor protein	1
23127889	10.1016/j.bmcl.2012.09.109	Microtubule-associated protein tau	1
23127889	10.1016/j.bmcl.2012.09.109	Unchecked	1
35759679	10.1021/acs.jmedchem.1c01619	Unchecked	1

Data from ChEMBL 36 via Core Engine