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	UGMPOJSWOINMDE-UHFFFAOYSA-N
Smiles	Nc1cc2c(cn1)[nH]c3ccccc23
InChI	InChI=1S/C11H9N3/c12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-13-11/h1-6,14H,(H2,12,13)

InChI Key

UGMPOJSWOINMDE-UHFFFAOYSA-N

Smiles

Nc1cc2c(cn1)[nH]c3ccccc23

InChI

InChI=1S/C11H9N3/c12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-13-11/h1-6,14H,(H2,12,13)

Property Name	Value
Molecular Formula	C11H9N3
Molecular Weight	183.21
AlogP	1.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	54.7
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H9N3

Molecular Weight

183.21

AlogP

1.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

54.7

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

14.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	25118.86	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

25118.86

Resources	Reference
ChEMBL	CHEMBL2171526
PubChem	119537
SureChEMBL	SCHEMBL1982871

Resources

Reference

ChEMBL

CHEMBL2171526

PubChem

119537

SureChEMBL

SCHEMBL1982871

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

9H-PYRIDO[3,4-B]INDOL-3-AMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References