EcoDrugPlus


Synonyms	Alpha-Terthienyl
Molecule Category	Free-form
UNII	0P77RAU2RR
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Alpha-Terthienyl

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	KXSFECAJUBPPFE-UHFFFAOYSA-N
Smiles	c1csc(c1)c2ccc(s2)c3cccs3
InChI	InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H

InChI Key

KXSFECAJUBPPFE-UHFFFAOYSA-N

Smiles

c1csc(c1)c2ccc(s2)c3cccs3

InChI

InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H

Property Name	Value
Molecular Formula	C12H8S3
Molecular Weight	248.39
AlogP	5.02
Number of Rotational Bond	2.0
Polar Surface Area	84.72
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H8S3

Molecular Weight

248.39

AlogP

5.02

Number of Rotational Bond

2.0

Polar Surface Area

84.72

Heavy Atoms

15.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Colletotrichum acutatum	-	3000-5300	-	-	-
Colletotrichum fragariae	-	4900-9000	-	-	-
Fusarium oxysporum	-	5000	-	-	-
Phomopsis obscurans	-	7200-9600	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Colletotrichum acutatum

3000-5300

Colletotrichum fragariae

4900-9000

Fusarium oxysporum

5000

Phomopsis obscurans

7200-9600

Resources	Reference
ChEMBL	CHEMBL90017
FDA SRS	0P77RAU2RR
PubChem	65067
SureChEMBL	SCHEMBL147274
ZINC	ZINC00109841

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

ALPHA-TERTHIENYL

Structure

Physicochemical Descriptors

Pharmacology

Cross References