Compound Detail

CHEMBL491923

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Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL491923
Phase	Preclinical
Structure Type	MOL
InChI Key	VDKGHNONPLKNFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.8

MW (Da)

4.04

ALogP

HBA

HBD

71.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 10 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL4481	EC50	8.52	8.52	3.0	1
Nitric oxide synthase, inducible CHEMBL3464	EC50	7.85	7.85	14.0	1
Nitric oxide synthase 1 CHEMBL3568	EC50	7.16	7.16	70.0	1
Nitric oxide synthase 3 CHEMBL4803	EC50	6.38	6.38	420.0	1
Cytochrome P450 3A4 CHEMBL340	EC50	5.85	5.85	1400.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	EC50	5.1	5.1	8000.0	1
Cytochrome P450 2C19 CHEMBL3622	EC50	4.96	4.96	11000.0	1
Cytochrome P450 2D6 CHEMBL289	EC50	4.68	4.68	21000.0	1
Cytochrome P450 2C9 CHEMBL3397	EC50	4.6	4.6	25000.0	1
Cytochrome P450 1A2 CHEMBL3356	EC50	4.02	4.02	95000.0	1

Parameter	Value	Units	Species
AUC	520.0	ng.hr.mL-1	Mus musculus
CL	100.0	mL.min-1.kg-1	Mus musculus
Cmax	2200.0	nM	Mus musculus
T1/2	1.1	hr	Mus musculus
Tmax	0.25	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	EC50	=	3.0	nM	8.52	Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by ...	19374401
Nitric oxide synthase, inducible	EC50	=	14.0	nM	7.85	Inhibition of mouse iNOS expressed in HEK293 cells assessed as NO production in ...	19374401
Nitric oxide synthase 1	EC50	=	70.0	nM	7.16	Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by ...	19374401
Nitric oxide synthase 3	EC50	=	420.0	nM	6.38	Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by ...	19374401
Cytochrome P450 3A4	EC50	=	1400.0	nM	5.85	Inhibition of CYP3A4	19374401
Voltage-gated inwardly rectifying potassium channel KCNH2	EC50	=	8000.0	nM	5.1	Activity at human ERG by patch clamp assay	19374401
Cytochrome P450 2C19	EC50	=	11000.0	nM	4.96	Inhibition of CYP2C19	19374401
Cytochrome P450 2D6	EC50	=	21000.0	nM	4.68	Inhibition of CYP2D6	19374401
Cytochrome P450 2C9	EC50	=	25000.0	nM	4.6	Inhibition of CYP2C9	19374401
Cytochrome P450 1A2	EC50	=	95000.0	nM	4.02	Inhibition of CYP1A2	19374401

PubMed	DOI	Target Context	# Activities
19374401	10.1021/jm900173b	Mus musculus	9
19374401	10.1021/jm900173b	Nitric oxide synthase, inducible	2
19374401	10.1021/jm900173b	Nitric oxide synthase 3	1
19374401	10.1021/jm900173b	Nitric oxide synthase 1	1
19374401	10.1021/jm900173b	Unchecked	1
19374401	10.1021/jm900173b	Nitric oxide sythases; iNOS & nNOS	1
19374401	10.1021/jm900173b	Plasma	1
19374401	10.1021/jm900173b	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19374401	10.1021/jm900173b	Cytochrome P450 1A2	1
19374401	10.1021/jm900173b	Cytochrome P450 3A4	1
19374401	10.1021/jm900173b	Cytochrome P450 2D6	1
19374401	10.1021/jm900173b	Cytochrome P450 2C9	1
19374401	10.1021/jm900173b	Cytochrome P450 2C19	1

Data from ChEMBL 36 via Core Engine