Compound Detail

CHEMBL301607

Enter ChEMBL ID:

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

CCCCSC(=N)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301607
Phase	Preclinical
Structure Type	MOL
InChI Key	BPMPPVUBRPXMNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

132.2

MW (Da)

1.41

ALogP

HBA

HBD

49.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL4481	Ki	4.96	4.96	11000.0	1
Nitric oxide synthase 1 CHEMBL3568	Ki	4.85	4.85	14000.0	1
Nitric oxide synthase 3 CHEMBL4803	Ki	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	Ki	=	11000.0	nM	4.96	Inhibition of iNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine...	36063653
Nitric oxide synthase 1	Ki	=	14000.0	nM	4.85	Inhibition of nNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine...	36063653
Nitric oxide synthase 3	Ki	=	31000.0	nM	4.51	Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine...	36063653

PubMed	DOI	Target Context	# Activities
9191964	10.1021/jm9606296	Aldehyde dehydrogenase 1A1	1
36063653	10.1016/j.bmc.2022.116970	Nitric oxide synthase 1	1
36063653	10.1016/j.bmc.2022.116970	Nitric oxide synthase 3	1
36063653	10.1016/j.bmc.2022.116970	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine