ANTHRALIN


Synonyms	Alphodith Anthra-derm Anthraderm Anthralin Antraderm Batidrol Batridol Chrysodermol Cignolin Cigthranol Derobin Dithranol Dithrocream Dithrocream fte Dithrocream hp
Status
Molecule Category	Free-form
UNII	U8CJK0JH5M
EPA CompTox	DTXSID7024538

Structure


InChI Key	NUZWLKWWNNJHPT-UHFFFAOYSA-N
Smiles	O=C1c2c(O)cccc2Cc2cccc(O)c21
InChI	InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H10O3
Molecular Weight	226.23
AlogP	2.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	57.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	41
Enzyme Protease Metallo protease Metallo protease MG clan Metallo protease M24A subfamily	-	-	-	-	6
Epigenetic regulator Eraser Histone deacetylase HDAC class III	-	100-100	-	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	86.38-90.63

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bacteria	-	-	-	-	6
Cricetulus griseus	-	-	-	-	86.38-90.63
Homo sapiens	-	100-945	-	-	6-285
Influenza A virus (A/California/04/2009(H1N1))	-	-	-	-	18
Rattus norvegicus	-	-	-	-	42
Severe acute respiratory syndrome coronavirus 2	-		-	-	-

Related Entries

Cross References

Resources	Reference
ChEBI	37510
ChEMBL	CHEMBL46469
DrugBank	DB11157
DrugCentral	226
FDA SRS	U8CJK0JH5M
KEGG	C06831
PubChem	2202
SureChEMBL	SCHEMBL3197
ZINC	ZINC000000001322

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).