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	OYLPBTPLAUXYTB-UHFFFAOYSA-N
Smiles	Clc1cccc2CN(Cc12)NC3=NCCN3
InChI	InChI=1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)

InChI Key

OYLPBTPLAUXYTB-UHFFFAOYSA-N

Smiles

Clc1cccc2CN(Cc12)NC3=NCCN3

InChI

InChI=1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)

Property Name	Value
Molecular Formula	C11H13ClN4
Molecular Weight	236.7
AlogP	1.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	39.65
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H13ClN4

Molecular Weight

236.7

AlogP

1.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

39.65

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

16.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Other cytosolic protein	-	-	-	6.92	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Other cytosolic protein

6.92

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	-	-	6.92	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

6.92

Resources	Reference
ChEMBL	CHEMBL1162356
PubChem	131284
SureChEMBL	SCHEMBL8091334

Resources

Reference

ChEMBL

CHEMBL1162356

PubChem

131284

SureChEMBL

SCHEMBL8091334

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(4-CHLOROISOINDOLIN-2-YLAMINO)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM

Structure

Physicochemical Descriptors

Pharmacology

Cross References