Compound Detail

CHEMBL277525

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FC(F)(F)c1ccccc1-n1ccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL277525
Phase	Preclinical
Structure Type	MOL
InChI Key	WZBWBNCQUTXYEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

212.2

MW (Da)

2.89

ALogP

HBA

HBD

17.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL3051	IC50	4.57	4.57	27000.0	1
Nitric oxide synthase 1 CHEMBL4719	IC50	4.55	4.55	28200.0	1
Nitric oxide synthase 1 CHEMBL3048	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	27000.0	nM	4.57	Inhibition of rat iNOS	37931330
Nitric oxide synthase 1	IC50	=	28200.0	nM	4.55	Inhibition of mouse nNOS	37931330
Nitric oxide synthase 1	IC50	=	30000.0	nM	4.52	In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide s...	11354365

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
11354365	10.1016/s0960-894x(01)00156-1	Nitric oxide synthase 1	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
17417631	10.1038/nchembio873	Unchecked	1
21923116	10.1021/jm201063u	Gerbillinae	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
37931330	10.1016/j.ejmech.2023.115912	Nitric oxide synthase 1	1
37931330	10.1016/j.ejmech.2023.115912	Nitric oxide synthase, inducible	1
37931330	10.1016/j.ejmech.2023.115912	Nitric oxide synthase 3	1

Data from ChEMBL 36 via Core Engine