ELSUBRUTINIB


Synonyms	ABBV-105 ABBV105 Elsubrutinib
Status
Molecule Category	UNKNOWN
UNII	1487U1Q3IQ


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

Structure


InChI Key	UNHZLHSLZZWMNP-LLVKDONJSA-N
Smiles	C=CC(=O)N1CCC[C@@H](c2ccc(C(N)=O)c3[nH]ccc23)C1
InChI	InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H19N3O2
Molecular Weight	297.36
AlogP	2.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	79.19
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Bioactivity

Mechanism of Action	Action	Reference
Tyrosine-protein kinase BTK inhibitor	INHIBITOR	Other PubMed


Protein: Tyrosine-protein kinase BTK Description: Tyrosine-protein kinase BTK Organism : Homo sapiens Q06187 ENSG00000010671

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family	-	33	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubation	Homo sapiens	33.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4594348
FDA SRS	1487U1Q3IQ
Guide to Pharmacology	10464
PubChem	117773770
SureChEMBL	SCHEMBL16337209
ZINC	ZINC000220885814

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).