Compound Detail

CHEMBL510780

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c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL510780
Phase	Preclinical
Structure Type	MOL
InChI Key	XZIZUQSOFMLIIR-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

263.3

MW (Da)

4.05

ALogP

HBA

HBD

40.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H17N3
MW	263.34
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.83

Activity Summary

IC50 5 meas. best 6.3

EC50 3 meas. best 6.4

Kd 3 meas. best 7.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Small conductance calcium-activated potassium channel protein 3 CHEMBL3780	Kd	7.11	7.11	77.0	1
Small conductance calcium-activated potassium channel protein 3 CHEMBL3381	Kd	7.0	7.0	100.0	1
Small conductance calcium-activated potassium channel protein 3 CHEMBL3381	EC50	6.4	6.03	400.0	2
Unchecked CHEMBL612545	Kd	6.37	6.37	430.0	1
Unchecked CHEMBL612545	EC50	6.36	6.36	440.0	1
Unchecked CHEMBL612545	IC50	6.3	6.3	500.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.86	5.86	1393.0	1
Transient receptor potential cation channel subfamily M member 7 CHEMBL3714706	IC50	5.8	5.48	1600.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Small conductance calcium-activated potassium channel protein 3	Kd	=	77.0	nM	7.11	Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by wh...	18998663
Small conductance calcium-activated potassium channel protein 3	Kd	=	100.0	nM	7.0	Inhibition of wild type human SK3 channel expressed in HEK293 cells	18998663
Small conductance calcium-activated potassium channel protein 3	EC50	=	400.0	nM	6.4	Inhibition of wild type human SK3 channel expressed in HEK293 cells assessed as ...	18998663
Unchecked	Kd	=	430.0	nM	6.37	Inhibition of human SK3 channel Q493A;D495A mutant expressed in HEK293 cells	18998663
Unchecked	EC50	=	440.0	nM	6.36	Inhibition of human SK3 channel Q493A;D495A mutant expressed in HEK293 cells ass...	18998663
Unchecked	IC50	=	500.0	nM	6.3	Inhibition of Kca channel	18774291
Histone deacetylase 6	IC50	=	1393.0	nM	5.86	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-
Transient receptor potential cation channel subfamily M member 7	IC50	=	1600.0	nM	5.8	Inhibition of mouse TRPM7 transfected in HEK293 cells assessed as inhibition of ...	38537009
Small conductance calcium-activated potassium channel protein 3	EC50	=	2200.0	nM	5.66	Inhibition of wild type human SK3 channel expressed in HEK293 cells assessed as ...	18998663
Transient receptor potential cation channel subfamily M member 7	IC50	=	3900.0	nM	5.41	Inhibition of mouse TRPM7 transfected in HEK293 cells assessed as inhibition of ...	38537009
Transient receptor potential cation channel subfamily M member 7	IC50	=	5900.0	nM	5.23	Inhibition of mouse TRPM7 transfected in HEK293 cells assessed as inhibition of ...	38537009

Literature References

PubMed	DOI	Target Context	# Activities
18998663	10.1021/jm800809f	Small conductance calcium-activated potassium channel protein 3	7
18998663	10.1021/jm800809f	Unchecked	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
38537009	10.1021/acs.jnatprod.3c00942	Transient receptor potential cation channel subfamily M member 7	3
-	10.6019/CHEMBL3301361	ADMET	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
18774291	10.1016/j.bmcl.2008.08.023	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine