EcoDrugPlus


Synonyms	1,2,3,4,5,6-Hexahydro-[2,3']Bipyridinyl
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 ...

Synonyms

1,2,3,4,5,6-Hexahydro-[2,3']Bipyridinyl

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	MTXSIJUGVMTTMU-UHFFFAOYSA-N
Smiles	C1CCC(NC1)c2cccnc2
InChI	InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

InChI Key

MTXSIJUGVMTTMU-UHFFFAOYSA-N

Smiles

C1CCC(NC1)c2cccnc2

InChI

InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

Property Name	Value
Molecular Formula	C10H14N2
Molecular Weight	162.23
AlogP	1.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	24.92
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14N2

Molecular Weight

162.23

AlogP

1.16

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

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	-	3900000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

3900000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Apis mellifera	-	1980-4990	-	3910	-
Musca domestica	-	3900000	-	3710	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Apis mellifera

1980-4990

3910

Musca domestica

3900000

3710

Resources	Reference
ChEMBL	CHEMBL280963
PubChem	2181
SureChEMBL	SCHEMBL117530

Resources

Reference

ChEMBL

CHEMBL280963

PubChem

2181

SureChEMBL

SCHEMBL117530

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

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Structure

Physicochemical Descriptors

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