Compound Detail

CHEMBL481465

Enter ChEMBL ID:

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

Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481465
Phase	Preclinical
Structure Type	MOL
InChI Key	TWSALPPQAVFZNS-XOZOLZJESA-N
Parent Compound	CHEMBL1186876
Active Moiety	CHEMBL1186876

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

249.4

MW (Da)

-0.35

ALogP

HBA

HBD

89.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	7.01	7.01	98.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	5.23	5.23	5840.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	3.55	3.55	283000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	98.0	nM	7.01	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase, inducible	Ki	=	5840.0	nM	5.23	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	19125620
Nitric oxide synthase 3	Ki	=	283000.0	nM	3.55	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