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	GJYQWSSTCFYAOL-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)NCCN(C)C
InChI	InChI=1S/C22H26N4O2/c1-25(2)12-11-23-20-15-7-5-6-8-18(15)26(3)21-19(20)16-13-14(22(27)28-4)9-10-17(16)24-21/h5-10,13,16-17,23H,11-12H2,1-4H3

InChI Key

GJYQWSSTCFYAOL-UHFFFAOYSA-N

Smiles

COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)NCCN(C)C

InChI

InChI=1S/C22H26N4O2/c1-25(2)12-11-23-20-15-7-5-6-8-18(15)26(3)21-19(20)16-13-14(22(27)28-4)9-10-17(16)24-21/h5-10,13,16-17,23H,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C22H26N4O2
Molecular Weight	378.47
AlogP	1.49
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	57.17
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26N4O2

Molecular Weight

378.47

AlogP

1.49

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

57.17

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

28.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	797-811	-	-	-
Mus musculus	-	1090	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

797-811

Mus musculus

1090

Resources	Reference
ChEMBL	CHEMBL2297938
PubChem	76316815

Resources

Reference

ChEMBL

CHEMBL2297938

PubChem

76316815

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

METHYL 11-(2-(DIMETHYLAMINO)ETHYLAMINO)-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References