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	FTKAWHDPAZJJSU-UHFFFAOYSA-N
Smiles	NC1C2C3CC4C5CC(C1C35)C24
InChI	InChI=1S/C11H15N/c12-11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5/h3-11H,1-2,12H2

InChI Key

FTKAWHDPAZJJSU-UHFFFAOYSA-N

Smiles

NC1C2C3CC4C5CC(C1C35)C24

InChI

InChI=1S/C11H15N/c12-11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5/h3-11H,1-2,12H2

Property Name	Value
Molecular Formula	C11H15N
Molecular Weight	161.24
AlogP	0.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H15N

Molecular Weight

161.24

AlogP

0.51

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

12.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	89000	-	65000	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

89000

65000

Resources	Reference
ChEMBL	CHEMBL2283503
PubChem	71755485

Resources

Reference

ChEMBL

CHEMBL2283503

PubChem

71755485

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

TRISHOMOCUBYL-4-AMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References