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	FOBVDBSEYFIUCA-UHFFFAOYSA-N
Smiles	Nc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChI	InChI=1S/C15H12N2O2/c16-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)15(17)19/h1-8H,9,16H2

InChI Key

FOBVDBSEYFIUCA-UHFFFAOYSA-N

Smiles

Nc1cccc(CN2C(=O)c3ccccc3C2=O)c1

InChI

InChI=1S/C15H12N2O2/c16-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)15(17)19/h1-8H,9,16H2

Property Name	Value
Molecular Formula	C15H12N2O2
Molecular Weight	252.27
AlogP	1.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.4
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12N2O2

Molecular Weight

252.27

AlogP

1.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.4

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

19.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	-	-	-	91.9

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme

91.9

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	78100	-	-	-
Mus musculus	-	-	-	-	91.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

78100

Mus musculus

91.9

Resources	Reference
ChEMBL	CHEMBL2237489
PubChem	2760418
SureChEMBL	SCHEMBL2025369

Resources

Reference

ChEMBL

CHEMBL2237489

PubChem

2760418

SureChEMBL

SCHEMBL2025369

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

N-(3-AMINOBENZYL)PHTHALIMIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References