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	CAJJDBFUDHWMOK-NXZHAISVSA-N
Smiles	CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CCl)c(OCC)c2)ccc1OC(=O)CCl
InChI	InChI=1S/C27H26Cl2O8/c1-3-34-24-13-18(7-11-22(24)36-26(32)16-28)5-9-20(30)15-21(31)10-6-19-8-12-23(37-27(33)17-29)25(14-19)35-4-2/h5-14H,3-4,15-17H2,1-2H3/b9-5+,10-6+

InChI Key

CAJJDBFUDHWMOK-NXZHAISVSA-N

Smiles

CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CCl)c(OCC)c2)ccc1OC(=O)CCl

InChI

InChI=1S/C27H26Cl2O8/c1-3-34-24-13-18(7-11-22(24)36-26(32)16-28)5-9-20(30)15-21(31)10-6-19-8-12-23(37-27(33)17-29)25(14-19)35-4-2/h5-14H,3-4,15-17H2,1-2H3/b9-5+,10-6+

Property Name	Value
Molecular Formula	C27H26Cl2O8
Molecular Weight	549.4
AlogP	5.34
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	16.0
Polar Surface Area	105.2
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C27H26Cl2O8

Molecular Weight

549.4

AlogP

5.34

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

16.0

Polar Surface Area

105.2

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

37.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Isomerase	-	12000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Isomerase

12000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	12000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

12000

Resources	Reference
ChEMBL	CHEMBL2260085
PubChem	76333718

Resources

Reference

ChEMBL

CHEMBL2260085

PubChem

76333718

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

DI-O-CHLOROACETYLETHYL CURCUMIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References