LCL-161

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Search structure


Synonyms	LCL161 Lcl 161 Lcl-161 Lcl161 Nvp-lcl 161
Status
Molecule Category	Free-form
UNII	6TNS415Y3P
EPA CompTox	DTXSID501025866

Structure


InChI Key	UFPFGVNKHCLJJO-SSKFGXFMSA-N
Smiles	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChI	InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H33FN4O3S
Molecular Weight	500.64
AlogP	3.85
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	91.4
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	35.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	0.4	0.4-61	10.4-12.9	-	-
Other cytosolic protein	35-283	30-53	52.7	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	0.4-283	0.4-61	10.4-52.7	-	-

Cross References

Resources	Reference
CAS NUMBER	1005342-46-0
ChEMBL	CHEMBL2431768
DrugBank	DB12085
FDA SRS	6TNS415Y3P
Guide to Pharmacology	7912
PubChem	24737642
SureChEMBL	SCHEMBL1275369
ZINC	ZINC000095929260

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

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Last update: Monday, 23^rd March 2026