Compound Detail

CHEMBL1649757

Enter ChEMBL ID:

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

Nc1ncc(-c2ccccc2)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1649757
Phase	Preclinical
Structure Type	MOL
InChI Key	NODFMZCEEBQXME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

159.2

MW (Da)

1.66

ALogP

HBA

HBD

54.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pseudomonas aeruginosa CHEMBL348	IC50	4.64	4.3067	22700.0	3
Amine oxidase [copper-containing] 3 CHEMBL4592	IC50	4.36	4.36	44000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Pseudomonas aeruginosa	IC50	=	22700.0	nM	4.64	Antibiofilm activity in Pseudomonas aeruginosa assessed as inhibition of biofilm...	21174477
Amine oxidase [copper-containing] 3	IC50	=	44000.0	nM	4.36	Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substr...	23664164
Pseudomonas aeruginosa	IC50	=	72600.0	nM	4.14	Antibiofilm activity in Pseudomonas aeruginosa assessed as inhibition of biofilm...	21174477
Pseudomonas aeruginosa	IC50	=	72600.0	nM	4.14	Antimicrobial activity against Pseudomonas aeruginosa PA14 assessed as inhibitio...	21550812

PubMed	DOI	Target Context	# Activities
21174477	10.1021/jm1011148	Salmonella typhimurium	10
21550812	10.1016/j.bmc.2011.04.026	Pseudomonas aeruginosa	8
21550812	10.1016/j.bmc.2011.04.026	Salmonella typhimurium	7
21174477	10.1021/jm1011148	Pseudomonas aeruginosa	6
23664164	10.1016/j.bmc.2013.04.011	Amine oxidase [copper-containing] 3	2
29449125	10.1016/j.bmc.2018.01.005	Escherichia coli	1
29449125	10.1016/j.bmc.2018.01.005	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine