LY-2811376

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Search structure


Synonyms	J3.079.793K LY2811376 Ly-2811376 Ly2811376
Status
Molecule Category	Free-form
UNII	UR18YJ97SJ
EPA CompTox	DTXSID10658051

Structure


InChI Key	MJQMRGWYPNIERM-HNNXBMFYSA-N
Smiles	C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
InChI	InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H14F2N4S
Molecular Weight	320.37
AlogP	3.09
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	64.16
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily	300	126-620	-	-	38.6-100

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Canis lupus familiaris	-	-	-	-	43-85
Homo sapiens	300	173-620	-	-	38.6-100
Mus musculus	-	126	-	-	-

Cross References

Resources	Reference
CAS NUMBER	1194044-20-6
ChEMBL	CHEMBL2333941
DrugBank	DB13065
FDA SRS	UR18YJ97SJ
Guide to Pharmacology	6936
PDB	4B2
PubChem	44251605
SureChEMBL	SCHEMBL1422085
ZINC	ZINC000052509444

CONTENTS

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026