EcoDrugPlus


Status
Molecule Category	Free-form

Status

Molecule Category

Free-form


InChI Key	BBRMAVGRWHNAIG-FIBGUPNXSA-N
Smiles	[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChI	InChI=1S/C22H21FN6O3/c1-24-22(31)15-11-25-18(29-21(30)12-6-7-12)8-17(15)28-16-5-3-4-14(19(16)32-2)20-26-9-13(23)10-27-20/h3-5,8-12H,6-7H2,1-2H3,(H,24,31)(H2,25,28,29,30)/i1D3

InChI Key

BBRMAVGRWHNAIG-FIBGUPNXSA-N

Smiles

[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC

InChI

InChI=1S/C22H21FN6O3/c1-24-22(31)15-11-25-18(29-21(30)12-6-7-12)8-17(15)28-16-5-3-4-14(19(16)32-2)20-26-9-13(23)10-27-20/h3-5,8-12H,6-7H2,1-2H3,(H,24,31)(H2,25,28,29,30)/i1D3

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family	-	0.19-481	-	0.02	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family	-	0.19-481	-	0.02	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family

0.19-481

0.02

Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family

0.19-481

0.02

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.19-58	-	0.02	-
Mus musculus	-	481	-	-	46-80

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.19-58

0.02

Mus musculus

481

46-80

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...

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

Last update: Monday, 3 November 2025

BMS-986202

Structure

Pharmacology