Compound Detail

CHEMBL480255

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Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL480255
Phase	Preclinical
Structure Type	MOL
InChI Key	NSTQDRFLKOFZFU-ZKKBRJJYSA-N
Parent Compound	CHEMBL1186837
Active Moiety	CHEMBL1186837

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

2.50

ALogP

HBA

HBD

75.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	6.71	6.71	197.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	4.85	4.85	14100.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	4.08	4.08	84000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	197.0	nM	6.71	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase, inducible	Ki	=	14100.0	nM	4.85	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	19125620
Nitric oxide synthase 3	Ki	=	84000.0	nM	4.08	Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobi...	19125620

PubMed	DOI	Target Context	# Activities
19125620	10.1021/jm801220a	Unchecked	2
19125620	10.1021/jm801220a	Nitric oxide synthase 1	1
19125620	10.1021/jm801220a	Nitric oxide synthase 3	1
19125620	10.1021/jm801220a	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine