Compound Detail

CHEMBL4741793

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C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)(F)F)c2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741793
Phase	Preclinical
Structure Type	MOL
InChI Key	SFSLHKNGLMRBTO-ZETCQYMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

434.3

MW (Da)

3.39

ALogP

HBA

HBD

98.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H12F6N6O2
MW	434.30
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.83

Activity Summary

IC50 14 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium channel subfamily T member 1 CHEMBL4739688	IC50	7.4	7.4	40.0	2
Unchecked CHEMBL612545	IC50	7.31	6.5733	49.0	3
Potassium channel subfamily T member 1 CHEMBL4739708	IC50	6.26	6.26	545.0	1
Potassium channel subfamily T member 1 CHEMBL4739694	IC50	6.21	6.21	622.0	1
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940	IC50	4.97	4.97	10700.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.92	4.92	11900.0	2
Large conductance calcium-activated potassium channel subfamily M beta member 1 CHEMBL5078	IC50	4.88	4.88	13200.0	1
Potassium channel subfamily T member 2 CHEMBL4739693	IC50	4.79	4.79	16400.0	1
Potassium voltage-gated channel subfamily KQT member 1 CHEMBL1866	IC50	4.73	4.73	18500.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.38	4.38	42000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	9.6	mL.min-1.g-1	Not specified
CL	2.0	mL.min-1.kg-1	Mus musculus
F	100.0	%	Mus musculus
T1/2	20.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Potassium channel subfamily T member 1	IC50	=	40.0	nM	7.4	Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cel...	33859800
Potassium channel subfamily T member 1	IC50	=	40.0	nM	7.4	Inhibition of wild-type human Slack expressed in HEK293 cells measured by automa...	36184030
Unchecked	IC50	=	49.0	nM	7.31	Inhibition of recombinant Cynomolgus monkey KNa1.1 expressed in HEK-TREX cells a...	33859800
Unchecked	IC50	=	221.0	nM	6.66	Inhibition of recombinant human KNa1.1 G288S mutant expressed in human HEK-TREX ...	33859800
Potassium channel subfamily T member 1	IC50	=	545.0	nM	6.26	Inhibition of recombinant rat KNa1.1 expressed in human HEK-TREX cells at -80 mV...	33859800
Potassium channel subfamily T member 1	IC50	=	622.0	nM	6.21	Inhibition of recombinant wild type mouse KNa1.1 expressed in human HEK-TREX cel...	33859800
Unchecked	IC50	=	1768.0	nM	5.75	Inhibition of recombinant human KNa1.1 F346L mutant expressed in human HEK-TREX ...	33859800
Voltage-dependent L-type calcium channel subunit alpha-1C	IC50	=	10700.0	nM	4.97	Inhibition of Cav1.2 (unknown origin) by patch clamp analysis	33859800
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	11900.0	nM	4.92	Inhibition of human ERG by patch clamp analysis	33859800
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	11900.0	nM	4.92	Inhibition of human ERG	37812884
Large conductance calcium-activated potassium channel subfamily M beta member 1	IC50	=	13200.0	nM	4.88	Inhibition of BK (unknown origin) by patch clamp analysis	33859800
Potassium channel subfamily T member 2	IC50	=	16400.0	nM	4.79	Inhibition of KCNT2 (unknown origin) by patch clamp analysis	33859800
Potassium voltage-gated channel subfamily KQT member 1	IC50	=	18500.0	nM	4.73	Inhibition of Iks (unknown origin) by patch clamp analysis	33859800
Sodium channel protein type 5 subunit alpha	IC50	=	42000.0	nM	4.38	Inhibition of human Nav1.5 by patch clamp analysis	33859800

Literature References

PubMed	DOI	Target Context	# Activities
33859800	10.1021/acsmedchemlett.0c00675	ADMET	11
33859800	10.1021/acsmedchemlett.0c00675	Unchecked	7
33859800	10.1021/acsmedchemlett.0c00675	Potassium channel subfamily T member 1	5
33859800	10.1021/acsmedchemlett.0c00675	No relevant target	2
33859800	10.1021/acsmedchemlett.0c00675	Mus musculus	2
33859800	10.1021/acsmedchemlett.0c00675	Translocator protein	1
33859800	10.1021/acsmedchemlett.0c00675	Voltage-gated inwardly rectifying potassium channel KCNH2	1
33859800	10.1021/acsmedchemlett.0c00675	Sodium channel protein type 5 subunit alpha	1
33859800	10.1021/acsmedchemlett.0c00675	Voltage-dependent L-type calcium channel subunit alpha-1C	1
33859800	10.1021/acsmedchemlett.0c00675	Potassium voltage-gated channel subfamily KQT member 1	1
33859800	10.1021/acsmedchemlett.0c00675	Large conductance calcium-activated potassium channel subfamily M beta member 1	1
33859800	10.1021/acsmedchemlett.0c00675	Potassium channel subfamily T member 2	1
36184030	10.1016/j.bmcl.2022.129013	Potassium channel subfamily T member 1	1
37812884	10.1016/j.bmc.2023.117487	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine