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	YYNCOGLXJUHOCH-UHFFFAOYSA-N
Smiles	CCCCN1C(=O)c2ccccc2n3c1nnc3c4ccc(cc4)N(C)C
InChI	InChI=1S/C21H23N5O/c1-4-5-14-25-20(27)17-8-6-7-9-18(17)26-19(22-23-21(25)26)15-10-12-16(13-11-15)24(2)3/h6-13H,4-5,14H2,1-3H3

InChI Key

YYNCOGLXJUHOCH-UHFFFAOYSA-N

Smiles

CCCCN1C(=O)c2ccccc2n3c1nnc3c4ccc(cc4)N(C)C

InChI

InChI=1S/C21H23N5O/c1-4-5-14-25-20(27)17-8-6-7-9-18(17)26-19(22-23-21(25)26)15-10-12-16(13-11-15)24(2)3/h6-13H,4-5,14H2,1-3H3

Property Name	Value
Molecular Formula	C21H23N5O
Molecular Weight	361.44
AlogP	4.09
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	54.26
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H23N5O

Molecular Weight

361.44

AlogP

4.09

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

54.26

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B	-	-	-	-	6

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	6

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL2238364
PubChem	76308230

Resources

Reference

ChEMBL

CHEMBL2238364

PubChem

76308230

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

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

Last update: Monday, 3 November 2025

4-BUTYL-1-[4-(DIMETHYLAMINO)PHENYL][1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References