JNJ-41443532

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Search structure


Synonyms	Jnj-41443532
Status
Molecule Category	UNKNOWN
UNII	0OJB0LES1A


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CFKBNYUHQSQBSX-CYWCHRQTSA-N
Smiles	O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChI	InChI=1S/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/t17-,21-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H25F3N4O3S
Molecular Weight	482.53
AlogP	2.52
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	94.56
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
C-C chemokine receptor type 2 antagonist	ANTAGONIST	PubMed


Protein: C-C chemokine receptor type 2 Description: C-C chemokine receptor type 2 Organism : Homo sapiens P41597 ENSG00000121807

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	21
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor	-	30-37	-	9600	-

Assay Description	Organism	Bioactivity	Reference
Antiasthamatic activity in ovalbumin-sensitized mouse model assessed as inhibition of airway eosinophil infiltration at 10 mg/kg, po bid	Mus musculus	89.0 %
Inhibition of human ERG expressed in HEK-293 cells assessed as K+-selective outward current at 3 uM at -80 mV holding potential after 5 mins by voltage patch-clamp method	Homo sapiens	21.0 %
Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs	Homo sapiens	30.0 nM
Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis	Homo sapiens	37.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2204263
DrugBank	DB12632
FDA SRS	0OJB0LES1A
PubChem	46208367
SureChEMBL	SCHEMBL2545786
ZINC	ZINC000141611914

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).