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	VWXAXLILGBPMJP-UHFFFAOYSA-N
Smiles	CCCCNCc1cccnc1
InChI	InChI=1S/C10H16N2/c1-2-3-6-11-8-10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3

InChI Key

VWXAXLILGBPMJP-UHFFFAOYSA-N

Smiles

CCCCNCc1cccnc1

InChI

InChI=1S/C10H16N2/c1-2-3-6-11-8-10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3

Property Name	Value
Molecular Formula	C10H16N2
Molecular Weight	164.25
AlogP	1.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	24.92
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H16N2

Molecular Weight

164.25

AlogP

1.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

24.92

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

12.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	23000000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

23000000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Apis mellifera	-	-	-	406000	-
Musca domestica	-	23000000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Apis mellifera

406000

Musca domestica

23000000

Resources	Reference
ChEMBL	CHEMBL2286835
PubChem	4721958
SureChEMBL	SCHEMBL2711100

Resources

Reference

ChEMBL

CHEMBL2286835

PubChem

4721958

SureChEMBL

SCHEMBL2711100

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

N-(PYRIDIN-3-YLMETHYL)BUTAN-1-AMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References