EcoDrugPlus


Synonyms	Bidesethyl Chloroquine
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

Bidesethyl Chloroquine

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	GYEDIFVVTRKXHP-UHFFFAOYSA-N
Smiles	CC(CCCN)Nc1ccnc2cc(Cl)ccc12
InChI	InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)

InChI Key

GYEDIFVVTRKXHP-UHFFFAOYSA-N

Smiles

CC(CCCN)Nc1ccnc2cc(Cl)ccc12

InChI

InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C14H18ClN3
Molecular Weight	263.77
AlogP	2.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	50.94
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18ClN3

Molecular Weight

263.77

AlogP

2.68

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

50.94

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

18.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Plasmodium falciparum	-	58000	-	-	-
Plasmodium falciparum 3D7	-	55	-	-	-
Plasmodium falciparum K1	-	1300	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Plasmodium falciparum

58000

Plasmodium falciparum 3D7

Plasmodium falciparum K1

1300

Resources	Reference
ChEMBL	CHEMBL1656
PubChem	122672
SureChEMBL	SCHEMBL6659403

Resources

Reference

ChEMBL

CHEMBL1656

PubChem

122672

SureChEMBL

SCHEMBL6659403

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...

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Last update: Monday, 3 November 2025

BIDESETHYL CHLOROQUINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References