ACEBILUSTAT


Synonyms	Acebilustat CTX-4430 Ctx-4430 EP-501
Status
Molecule Category	UNKNOWN
UNII	J64RI4D29U


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

Structure


InChI Key	GERJIEKMNDGSCS-DQEYMECFSA-N
Smiles	O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1
InChI	InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H27N3O4
Molecular Weight	481.55
AlogP	5.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	79.04
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	36.0

Bioactivity

Mechanism of Action	Action	Reference
Leukotriene A4 hydrolase inhibitor	INHIBITOR	PubMed


Protein: Leukotriene A4 hydrolase Description: Leukotriene A-4 hydrolase Organism : Homo sapiens P09960 ENSG00000111144

Assay Description	Organism	Bioactivity
Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 4 hrs followed by ionophore stimulation and measured after 15 hrs by EIA assay	Homo sapiens	142.0 nM
Inhibition of LTA4H in human PBMC assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 4 hrs followed by ionophore stimulation and measured after 2 hrs by EIA assay	Homo sapiens	24.0 nM
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration <1 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay	Homo sapiens	4.9 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297604
DrugBank	DB15385
FDA SRS	J64RI4D29U
PubChem	68488178
SureChEMBL	SCHEMBL3036353

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).