ELUBRIXIN


Synonyms	Elubrixin SB-656933 SB-656933-AAF SB656933 Sb-656933
Status
Molecule Category	UNKNOWN
UNII	MW2AIJ8USP
EPA CompTox	DTXSID60218962


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

Structure


InChI Key	YQYFEGTYCUQBEI-UHFFFAOYSA-N
Smiles	O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl
InChI	InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H17Cl2FN4O4S
Molecular Weight	463.32
AlogP	3.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	110.77
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	29.0

Bioactivity

Mechanism of Action	Action	Reference
Interleukin-8 receptor B antagonist	ANTAGONIST	PubMed


Protein: Interleukin-8 receptor B Description: C-X-C chemokine receptor type 2 Organism : Homo sapiens P25025 ENSG00000180871

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CXC chemokine receptor	-	5-311	-	-	-

Assay Description	Organism	Bioactivity
Antagonist activity at CXCR2 assessed as inhibition of neutrophil shape change	None	310.5 nM
Antagonist activity at CXCR2 assessed as inhibition of neutrophil CD11b up-regulation	None	260.7 nM
Binding affinity to CXCR2	None	5.1 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2178579
DrugBank	DB12135
FDA SRS	MW2AIJ8USP
Guide to Pharmacology	8499
PubChem	10479502
SureChEMBL	SCHEMBL1562280

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).

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).