EcoDrugPlus


Synonyms	Ascididemin
Molecule Category	Free-form
UNII	855096HP36
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

Ascididemin

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	BTAIBIXHXSXUFN-UHFFFAOYSA-N
Smiles	O=C1c2cccnc2c3nccc4c5ccccc5nc1c34
InChI	InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H

InChI Key

BTAIBIXHXSXUFN-UHFFFAOYSA-N

Smiles

O=C1c2cccnc2c3nccc4c5ccccc5nc1c34

InChI

InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H

Property Name	Value
Molecular Formula	C18H9N3O
Molecular Weight	283.28
AlogP	3.0
Hydrogen Bond Acceptor	4.0
Polar Surface Area	55.74
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H9N3O

Molecular Weight

283.28

AlogP

3.0

Hydrogen Bond Acceptor

4.0

Polar Surface Area

55.74

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

22.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Isomerase	-	1376	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Isomerase

1376

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1376	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1376

Resources	Reference
ChEMBL	CHEMBL340160
FDA SRS	855096HP36
PubChem	189219
SureChEMBL	SCHEMBL6841381
ZINC	ZINC01645485

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

ASCIDIDEMIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References