SCHEMBL5044569

SCHEMBL5044569

Nc1nc(NCCCc2ccccc2)c([N+](=O)[O-])c(-c2ccco2)n1

nearest known ligand 0.61

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 14/20 0.61
ADORA1 P30542 12/20 0.61
KMT2A Q03164 2/20 0.45
ADORA3 P0DMS8 1/20 0.45
ADORA2B P29275 1/20 0.45
POLB P06746 2/20 0.42
TLR8 Q9NR97 2/20 0.42
TLR7 Q9NYK1 2/20 0.42
MEN1 O00255 1/20 0.42
MAPT P10636 1/20 0.42
RECQL P46063 1/20 0.42
BLM P54132 1/20 0.42
TDP1 Q9NUW8 1/20 0.42

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL7142633 0.94 ADORA2A (0.63) ADORA2AADORA1KMT2AADORA3ADORA2B
SCHEMBL7149785 0.87 ADORA2A (0.66) ADORA2AADORA1KMT2APOLBMEN1
SCHEMBL7403881 0.86 ADORA2A (0.59) ADORA2AADORA1KMT2AADORA3ADORA2B
SCHEMBL7146726 0.86 ADORA2A (0.64) ADORA2AADORA1KMT2AADORA3ADORA2B
SCHEMBL7146124 0.85 ADORA2A (0.57) ADORA2AADORA1KMT2AADORA3ADORA2B
SCHEMBL7153408 0.84 ADORA2A (0.61) ADORA2AADORA1KMT2AADORA3ADORA2B
SCHEMBL7145041 0.82 ADORA2A (0.56) ADORA2AADORA1ADORA3ADORA2BMAPT
SCHEMBL5044498 0.82 ADORA2A (0.50) ADORA2AADORA1ADORA3ADORA2BTLR8
SCHEMBL5040042 0.82 ADORA2A (0.52) ADORA2AADORA1ADORA3ADORA2BTLR8
SCHEMBL7145317 0.82 ADORA2A (0.50) ADORA2AADORA1ADORA3ADORA2BTLR8

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4064671-B2 2008-03-19 JP claimed
EP-1261327-B1 ADENOSINE RECEPTOR MODULATORS HOFFMANN LA ROCHE (CH) 2005-04-27 EP claimed
JP-2003523380-A 2003-08-05 JP claimed
US-6586441-B2 2-Amino-6-benzylsulfanyl-4-thiophen-2-yl-pyridine-3,5-dicarbo -nitrile as an examplary preferred compound; Alzheimer's and Parkinson's diseases; neuroprotectors; schizophrenia, analgesics; anxiolytic agents; respiratory disorders HOFFMAN-LA ROCHE INC. 2003-07-01 US claimed
EP-1261327-A2 ADENOSINE RECEPTOR MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2002-12-04 EP claimed
US-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease F. HOFFMANN-LA ROCHE AG (CH) 2001-10-04 US claimed
WO-2001062233-A2 ADENOSINE RECEPTOR MODULATORS F. HOFFMANN LA ROCHE AG (CH) 2001-08-30 WO claimed
US-6586441-B2 2-Amino-6-benzylsulfanyl-4-thiophen-2-yl-pyridine-3,5-dicarbo -nitrile as an examplary preferred compound; Alzheimer's and Parkinson's diseases; neuroprotectors; schizophrenia, analgesics; anxiolytic agents; respiratory disorders HOFFMAN-LA ROCHE INC. 2003-07-01 US disclosed
EP-1261327-A2 ADENOSINE RECEPTOR MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2002-12-04 EP disclosed
US-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease F. HOFFMANN-LA ROCHE AG (CH) 2001-10-04 US disclosed
WO-2001062233-A2 ADENOSINE RECEPTOR MODULATORS F. HOFFMANN LA ROCHE AG (CH) 2001-08-30 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease ADORA2A, ADORA2B, ADORA1 ADORA2A 1/4885ADORA1 3/4885KMT2A 2463/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.