Compound Detail

CHEMBL517221

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Cl.Nc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCNC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517221
Phase	Preclinical
Structure Type	MOL
InChI Key	KLYDEEXSMDAOFN-MXDHMJAMSA-N
Parent Compound	CHEMBL1187736
Active Moiety	CHEMBL1187736

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.4

MW (Da)

-0.25

ALogP

HBA

HBD

75.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	5.9	5.9	1260.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	3.76	3.76	174000.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	3.61	3.61	243000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	1260.0	nM	5.9	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase, inducible	Ki	=	174000.0	nM	3.76	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	19125620
Nitric oxide synthase 3	Ki	=	243000.0	nM	3.61	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