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	DEZUEZYHNHNNIH-UHFFFAOYSA-N
Smiles	Cc1nc2ccc(Br)cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C
InChI	InChI=1S/C19H16BrN3O2/c1-8-15-16(12-7-11(20)5-6-13(12)21-8)19(25)17(18(15)24)14-9(2)22-23(4)10(14)3/h5-7,17H,1-4H3

InChI Key

DEZUEZYHNHNNIH-UHFFFAOYSA-N

Smiles

Cc1nc2ccc(Br)cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C

InChI

InChI=1S/C19H16BrN3O2/c1-8-15-16(12-7-11(20)5-6-13(12)21-8)19(25)17(18(15)24)14-9(2)22-23(4)10(14)3/h5-7,17H,1-4H3

Property Name	Value
Molecular Formula	C19H16BrN3O2
Molecular Weight	398.25
AlogP	3.11
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	64.84
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H16BrN3O2

Molecular Weight

398.25

AlogP

3.11

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

64.84

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

25.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family	-	359749335.16	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family

359749335.16

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	359749335.16	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

359749335.16

Resources	Reference
ChEMBL	CHEMBL2260691
PubChem	76315608

Resources

Reference

ChEMBL

CHEMBL2260691

PubChem

76315608

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, 23^rd March 2026

8-BROMO-4-METHYL-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References