CILUPREVIR


Synonyms	BILN 2061 ZW BILN-2061 BILN-2061-ZW Ciluprevir
Status
Molecule Category	Free-form
UNII	75C8DU40T0


InChI Key	PJZPDFUUXKKDNB-KNINVFKUSA-N
Smiles	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChI	InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1

Property Name	Value
Molecular Formula	C40H50N6O8S
Molecular Weight	774.94
AlogP	6.05
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	181.31
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	55.0

Mechanism of Action	Action	Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor	INHIBITOR	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family Serine protease S29 regulatory subfamily	-	0.8	-	0.3	-
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family	-	0.8	-	0.3	-
Enzyme Protease Serine protease	-	0.8	-	24-200	-
Unclassified protein	-	-	-	0.089-20	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis C virus	1.2-350	2-3	-	0.089-200	-
Hepatitis C virus (isolate Con1)	2.8-3	0.8-0.9	-	-	-
Hepatitis C virus (isolate H77)	2.7-3.3	-	-	-	-
Hepatitis C virus JFH-1	71-72	-	-	-	-
Hepatitis C virus subtype 1a	2.2-17	1	1.3-3	0.089-0.81	-
Hepatitis C virus subtype 1b	0.4-707	1-1	2.5-220	0.3-0.66	-
Hepatitis C virus subtype 2a	27-72	-	-	7	-
Hepatitis C virus subtype 2b	-	-	-	61	-
Hepatitis C virus subtype 3a	-	-	160	20	-

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
ChEMBL	CHEMBL297884
DrugBank	DB05868
FDA SRS	75C8DU40T0
PubChem	9853710
SureChEMBL	SCHEMBL2524642
ZINC	ZINC000150339466

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

CILUPREVIR

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References