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	OZUHYVSLGHQKHI-UHFFFAOYSA-N
Smiles	NC1C2C3CC4C5C3C1C5C24
InChI	InChI=1S/C10H13N/c11-10-7-3-1-2-4-5(3)9(10)8(4)6(2)7/h2-10H,1,11H2

InChI Key

OZUHYVSLGHQKHI-UHFFFAOYSA-N

Smiles

NC1C2C3CC4C5C3C1C5C24

InChI

InChI=1S/C10H13N/c11-10-7-3-1-2-4-5(3)9(10)8(4)6(2)7/h2-10H,1,11H2

Property Name	Value
Molecular Formula	C10H13N
Molecular Weight	147.22
AlogP	0.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H13N

Molecular Weight

147.22

AlogP

0.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

11.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	152100	-	111000	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

152100

111000

Resources	Reference
ChEMBL	CHEMBL2281472
PubChem	45078959

Resources

Reference

ChEMBL

CHEMBL2281472

PubChem

45078959

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

BISHOMOCUBYL-10-AMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References