Compound Detail

CHEMBL290548

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COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL290548
Phase	Preclinical
Structure Type	MOL
InChI Key	NVYMEDQKBQMAKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.5

MW (Da)

1.35

ALogP

HBA

HBD

123.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.42

Ki 1 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL4481	IC50	9.42	9.32	0.4	2
Nitric oxide synthase, inducible CHEMBL4481	Ki	8.66	8.66	2.2	1
Unchecked CHEMBL612545	IC50	7.92	7.77	12.0	2

Parameter	Value	Units	Species
CL	17.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	0.38	nM	9.42	Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as in...	17315988
Nitric oxide synthase, inducible	IC50	=	0.6	nM	9.22	Inhibitory activity against the partially purified human Inducible nitric oxide ...	11931608
Nitric oxide synthase, inducible	Ki	=	2.2	nM	8.66	Binding against the partially purified human Inducible nitric oxide synthase	11931608
Unchecked	IC50	=	12.0	nM	7.92	Inhibition of tetracycline system-induced human NOS expressed in SF9 cells	17315988
Unchecked	IC50	=	24.0	nM	7.62	Inhibition of vaccinia virus system-induced human NOS expressed in BSC1 cells	17315988

PubMed	DOI	Target Context	# Activities
17315988	10.1021/jm061319i	Unchecked	6
11931608	10.1021/jm010468s	Nitric oxide synthase, inducible	2
17315988	10.1021/jm061319i	Nitric oxide synthase, inducible	2
11931608	10.1021/jm010468s	Rattus norvegicus	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL3301361	ADMET	1

Data from ChEMBL 36 via Core Engine