Compound Detail

CHEMBL337862

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c1ccc(-c2ccccc2NCC2=NCCN2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL337862
Phase	Preclinical
Structure Type	MOL
InChI Key	RJDGUOVDCSODNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

251.3

MW (Da)

2.77

ALogP

HBA

HBD

36.4

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17N3
MW	251.33
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.68

Activity Summary

Ki 7 meas. best 9.03

EC50 5 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nischarin CHEMBL5221	Ki	9.03	8.94	0.9	2
Alpha-1A adrenergic receptor CHEMBL229	EC50	8.1	8.1	7.9	1
Alpha-2A adrenergic receptor CHEMBL1867	EC50	7.2	7.2	63.1	1
Alpha-2C adrenergic receptor CHEMBL1916	EC50	6.83	6.83	147.9	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.75	6.6	177.8	2
Alpha-1D adrenergic receptor CHEMBL223	EC50	6.1	6.1	794.3	1
Unchecked CHEMBL612545	Ki	6.1	6.095	794.3	2
Monoamine oxidase CHEMBL2095205	Ki	6.09	6.09	812.8	1
Alpha-2B adrenergic receptor CHEMBL1942	EC50	6.02	6.02	955.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nischarin	Ki	=	0.9333	nM	9.03	Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ...	-
Nischarin	Ki	=	1.413	nM	8.85	Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site...	27774136
Alpha-1A adrenergic receptor	EC50	=	7.943	nM	8.1	Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 ...	11814822
Alpha-2A adrenergic receptor	EC50	=	63.1	nM	7.2	Agonist activity at human alpha2a-AR expressed in CHO cells assessed as rate of ...	27774136
Alpha-2C adrenergic receptor	EC50	=	147.91	nM	6.83	Agonist activity at human alpha2c-AR expressed in CHO cells assessed as rate of ...	27774136
Adrenergic receptor alpha-2	Ki	=	177.83	nM	6.75	Displacement of [3H]-RX 821002 from alpha2-AR in Sprague-Dawley rat brain membra...	27774136
Adrenergic receptor alpha-2	Ki	=	354.81	nM	6.45	Displacement of [3H]clonidine from Alpha-2 adrenergic receptor of rat cortex mem...	11754577
Alpha-1D adrenergic receptor	EC50	=	794.33	nM	6.1	Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1...	11814822
Unchecked	Ki	=	794.33	nM	6.1	Displacement of [3H]-2-BFI from I2 receptor imidazoline binding site in Sprague-...	27774136
Monoamine oxidase	Ki	=	812.83	nM	6.09	Displacement of [3H]idazoxan from imidazoline receptor I-2 binding sites in rabb...	11754577
Unchecked	Ki	=	812.83	nM	6.09	Binding affinity to I2 imidazoline binding site (unknown origin)	-
Alpha-2B adrenergic receptor	EC50	=	954.99	nM	6.02	Agonist activity at human alpha2b-AR expressed in CHO cells assessed as rate of ...	27774136

Literature References

PubMed	DOI	Target Context	# Activities
11754577	10.1021/jm0110082	Adrenergic receptor alpha-2	3
11814822	10.1016/s0960-894x(01)00764-8	Alpha-1A adrenergic receptor	2
11814822	10.1016/s0960-894x(01)00764-8	Alpha-1B adrenergic receptor	2
11814822	10.1016/s0960-894x(01)00764-8	Alpha-1D adrenergic receptor	2
27774136	10.1021/acsmedchemlett.6b00290	Alpha-2A adrenergic receptor	2
27774136	10.1021/acsmedchemlett.6b00290	Alpha-2B adrenergic receptor	2
27774136	10.1021/acsmedchemlett.6b00290	Alpha-2C adrenergic receptor	2
11754577	10.1021/jm0110082	Monoamine oxidase	1
11754577	10.1021/jm0110082	Adrenergic receptor alpha-1	1
11754577	10.1021/jm0110082	Unchecked	1
-	10.1007/s00044-004-0023-9	Unchecked	1
-	10.1007/s00044-004-0023-9	Nischarin	1
27774136	10.1021/acsmedchemlett.6b00290	Nischarin	1
27774136	10.1021/acsmedchemlett.6b00290	Unchecked	1
27774136	10.1021/acsmedchemlett.6b00290	Adrenergic receptor alpha-2	1

Data from ChEMBL 36 via Core Engine