EcoDrugPlus


Molecule Category	Free-form
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 ...

Molecule Category

Free-form

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	DGRYPUZVMYTRRW-UHFFFAOYSA-N
Smiles	CC#CC#Cc1ccc(C#CCCO)s1
InChI	InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3

InChI Key

DGRYPUZVMYTRRW-UHFFFAOYSA-N

Smiles

CC#CC#Cc1ccc(C#CCCO)s1

InChI

InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3

Property Name	Value
Molecular Formula	C13H10OS
Molecular Weight	214.28
AlogP	4.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	48.47
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H10OS

Molecular Weight

214.28

AlogP

4.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

48.47

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

15.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Botryotinia fuckeliana	-	29400-41000	-	-	-
Colletotrichum acutatum	-	3500-19200	-	-	-
Colletotrichum fragariae	-	4400-12500	-	-	-
Colletotrichum gloeosporioides	-	2600-6000	-	-	-
Fusarium oxysporum	-	9500-20000	-	-	-
Phomopsis obscurans	-	2900-13500	-	-	-
Plasmopara viticola	-	4000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Botryotinia fuckeliana

29400-41000

Colletotrichum acutatum

3500-19200

Colletotrichum fragariae

4400-12500

Colletotrichum gloeosporioides

2600-6000

Fusarium oxysporum

9500-20000

Phomopsis obscurans

2900-13500

Plasmopara viticola

4000

Resources	Reference
ChEMBL	CHEMBL2252904
PubChem	14890287

Resources

Reference

ChEMBL

CHEMBL2252904

PubChem

14890287

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

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

Last update: Monday, 23^rd March 2026

2-[PENT-1,3-DIYNYL]-5-[4-HYDROXYBUT-1-YNYL]THIOPHENE

Structure

Physicochemical Descriptors

Pharmacology

Cross References