SCHEMBL6451793

SCHEMBL6451793

CC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O

nearest known ligand 0.73

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.73
TSHR P16473 2/20 0.73
NFKB1 P19838 1/20 0.73
BLM P54132 1/20 0.73
PMP22 Q01453 1/20 0.73
ALDH1A1 P00352 1/20 0.73
SLC29A1 Q99808 3/20 0.68
ADORA3 P0DMS8 2/20 0.60
LMNA P02545 1/20 0.56
MAPT P10636 1/20 0.56
NPSR1 Q6W5P4 1/20 0.56
MAPK1 P28482 1/20 0.56

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
SCHEMBL16585460 0.84 CYP3A4 (1.00) CYP3A4TSHRNFKB1BLMPMP22
SCHEMBL29389441 0.84 CYP3A4 (1.00) CYP3A4TSHRNFKB1BLMPMP22
SCHEMBL16585151 0.84 CYP3A4 (1.00) CYP3A4TSHRNFKB1BLMPMP22
SCHEMBL918591 0.82 ADORA3 (0.69) CYP3A4TSHRNFKB1BLMPMP22
SCHEMBL20424012 0.82 CYP3A4 (0.58) CYP3A4TSHRNFKB1BLMPMP22
SCHEMBL6466865 0.82 SLC29A1 (0.75) CYP3A4TSHRNFKB1BLMPMP22
SCHEMBL6445165 0.81 ADORA3 (0.78) CYP3A4TSHRNFKB1BLMPMP22
SCHEMBL17825968 0.81 SLC29A1 (1.00) CYP3A4TSHRSLC29A1ADORA3LMNA
SCHEMBL20626395 0.81 SLC29A1 (1.00) CYP3A4TSHRSLC29A1ADORA3LMNA
SCHEMBL20626394 0.81 SLC29A1 (1.00) CYP3A4TSHRSLC29A1ADORA3LMNA

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-1513848-A4 METHOD OF TREATING ISCHEMIA REPERFUSION INJURY USING ADENOSINE RECEPTOR ANTAGONISTS BIOGEN IDEC INC (US) 2005-11-09 EP disclosed
US-20050203065-A1 Method of treating ischemia reperfusion injury using adenosine receptor antagonists SMITS GLENN J (US) 2005-09-15 US disclosed
EP-1513848-A2 METHOD OF TREATING ISCHEMIA REPERFUSION INJURY USING ADENOSINE RECEPTOR ANTAGONISTS Biogen Idec MA Inc. (US) 2005-03-16 EP disclosed
WO-2003105666-A2 METHOD OF TREATING ISCHEMIA REPERFUSION INJURY USING ADENOSINE RECEPTOR ANTAGONISTS BIOGEN, INC. (US) 2003-12-24 WO disclosed
EP-1069126-B1 TRIAZOLOPURINE DERIVATIVES, MEDICINAL COMPOSITION CONTAINING THE DERIVATIVES, ADENOSINE A3 RECEPTOR COMPATIBILIZING AGENT, AND ASTHMATIC REMEDY OTSUKA PHARMA CO LTD (JP) 2003-05-28 EP disclosed
EP-1069126-A1 TRIAZOLOPURINE DERIVATIVES, MEDICINAL COMPOSITION CONTAINING THE DERIVATIVES, ADENOSINE A3 RECEPTOR COMPATIBILIZING AGENT, AND ASTHMATIC REMEDY OTSUKA PHARMACEUTICAL FACTORY, INC. (JP) 2001-01-17 EP 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-20050203065-A1 Method of treating ischemia reperfusion injury using adenosine receptor antagonists ADORA2B, ADORA2A, ADORA3 CYP3A4 3840/4885TSHR 628/4885NFKB1 2895/4885

“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.