Compound Detail

CHEMBL3262022

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3262022
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFHITWHLDPDYFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.5

MW (Da)

3.33

ALogP

HBA

HBD

103.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H29N5
MW	375.52
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	0.10

Activity Summary

Ki 16 meas. best 7.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 3 CHEMBL1075230	Ki	7.46	7.46	35.0	1
Nitric oxide synthase 1 CHEMBL3048	Ki	7.46	7.34	35.0	3
Nitric oxide synthase 1 CHEMBL3568	Ki	7.28	7.22	53.0	3
Nitric oxide synthase, inducible CHEMBL3464	Ki	5.72	5.5867	1894.0	3
Nitric oxide synthase, inducible CHEMBL4481	Ki	5.72	5.72	1894.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	5.32	5.13	4770.0	3
Unchecked CHEMBL612545	Ki	5.32	5.32	4770.0	1
Nitric oxide synthase 3 CHEMBL4803	Ki	5.18	5.18	6621.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	35.0	nM	7.46	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 3	Ki	=	35.0	nM	7.46	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 1	Ki	=	53.0	nM	7.28	Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated ...	24758147
Nitric oxide synthase 1	Ki	=	53.0	nM	7.28	Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog...	-
Nitric oxide synthase 1	Ki	=	53.0	nM	7.28	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 1	Ki	=	64.0	nM	7.19	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 1	Ki	=	64.0	nM	7.19	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase, inducible	Ki	=	1894.0	nM	5.72	Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediate...	24758147
Nitric oxide synthase, inducible	Ki	=	1894.0	nM	5.72	Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog...	-
Nitric oxide synthase, inducible	Ki	=	1894.0	nM	5.72	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 3	Ki	=	4770.0	nM	5.32	Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediat...	24758147
Unchecked	Ki	=	4770.0	nM	5.32	Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog...	-
Nitric oxide synthase 3	Ki	=	4770.0	nM	5.32	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase, inducible	Ki	=	4845.0	nM	5.32	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 3	Ki	=	6621.0	nM	5.18	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-
Nitric oxide synthase 3	Ki	=	17742.0	nM	4.75	Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product...	-

Literature References

PubMed	DOI	Target Context	# Activities
24758147	10.1021/jm5004182	Unchecked	2
24758147	10.1021/jm5004182	Nitric oxide synthase 1	1
24758147	10.1021/jm5004182	Nitric oxide synthase, inducible	1
24758147	10.1021/jm5004182	Nitric oxide synthase 3	1

Data from ChEMBL 36 via Core Engine