SCHEMBL6445313

SCHEMBL6445313

C[S+]([O-])c1nc(N)nc(-n2cccn2)c1C#N

nearest known ligand 0.53

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 12/20 0.53
ADORA1 P30542 8/20 0.36
ADORA3 P0DMS8 1/20 0.36
ADORA2B P29275 1/20 0.36
NLRP3 Q96P20 3/20 0.33

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
SCHEMBL6448987 0.79 ADORA2A (0.36) ADORA2AADORA1
SCHEMBL6442324 0.79 TDO2 (0.34) ADORA2AADORA1
SCHEMBL6442525 0.76 ADORA2A (0.56) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL6441373 0.70 ADORA1 (0.67) ADORA2AADORA1ADORA2B
SCHEMBL2547225 0.70 ADORA2A (1.00) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL20911194 0.69 ADORA2A (0.59) ADORA2AADORA1ADORA3ADORA2BNLRP3
SCHEMBL6444660 0.68 ALDH1A1 (0.43) ADORA2AADORA1ADORA2B
SCHEMBL6443235 0.68 ADORA2A (0.49) ADORA2ANLRP3
SCHEMBL27591952 0.68 ADORA2A (0.49) ADORA2AADORA1ADORA3ADORA2BNLRP3
SCHEMBL6441674 0.68 ADORA2A (0.46) ADORA2AADORA1ADORA3ADORA2BNLRP3

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1261327-B1 ADENOSINE RECEPTOR MODULATORS HOFFMANN LA ROCHE (CH) 2005-04-27 EP disclosed
CN-1438890-A Adenosine receptor modulators HOFFMANNLA ROCHE AG F (CH) 2003-08-27 CN disclosed
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 3/4885ADORA3 6/4885

“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.