EcoDrugPlus


Synonyms	ICIG 1110 ICIG-1110 METHYL-CCNU Methyl lomustine NSC-758471 Semustine
Status
Molecule Category	Free-form
ATC	L01AD03
UNII	6YY7T1T567
EPA CompTox	DTXSID8031603


InChI Key	FVLVBPDQNARYJU-UHFFFAOYSA-N
Smiles	CC1CCC(NC(=O)N(CCCl)N=O)CC1
InChI	InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)

Property Name	Value
Molecular Formula	C10H18ClN3O2
Molecular Weight	247.73
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	61.77
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	16.0

Mechanism of Action	Action	Reference
DNA cross-linking agent	CROSS-LINKING AGENT	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	100.49-101.45

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	100.49-101.45

Resources	Reference
ChEBI	6863
ChEMBL	CHEMBL12948
FDA SRS	6YY7T1T567
KEGG	C07640
PubChem	5198
SureChEMBL	SCHEMBL4500
ZINC	ZINC000003874951

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

SEMUSTINE

Structure

Physicochemical Descriptors

Pharmacology

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