SCHEMBL3486431

SCHEMBL3486431

CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(O)N(C=O)CC)[C@@H](O)[C@H]3O)c2n1

nearest known ligand 0.66

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 10/20 0.66
ADORA3 P0DMS8 6/20 0.66
ADORA2B P29275 5/20 0.66
ADORA1 P30542 2/20 0.66
ALDH1A1 P00352 1/20 0.63
GLA P06280 1/20 0.63
PMP22 Q01453 1/20 0.63
SMN1; SMN2 Q16637 1/20 0.63
CYP3A4 P08684 1/20 0.63
CYP2C9 P11712 1/20 0.63
TSHR P16473 1/20 0.63
NFKB1 P19838 1/20 0.63
MAPK1 P28482 1/20 0.63
CYP2C19 P33261 1/20 0.63
HIF1A Q16665 1/20 0.63

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
SCHEMBL5964576 0.84 ADORA3 (0.67) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5689838 0.84 ADORA3 (0.67) ADORA2AADORA3ADORA2BADORA1
SCHEMBL25311691 0.82 ADORA2A (0.68) ADORA2AADORA3ADORA2BADORA1ALDH1A1
SCHEMBL258935 0.82 ADORA3 (0.59) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5706773 0.82 ADORA2A (0.75) ADORA2AADORA3ADORA2BADORA1ALDH1A1
SCHEMBL8102694 0.80 ADORA2A (0.84) ADORA2AADORA3ADORA2BADORA1ALDH1A1
SCHEMBL6939834 0.80 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5359028 0.80 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5736214 0.80 ADORA2A (0.86) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5736195 0.80 ADORA2A (0.86) ADORA2AADORA3ADORA2BADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060205671-A1 Compositions and methods for use of a protease inhibitor and adenosine for preventing organ ischemia and reperfusion injury EMORY UNIVERSITY 2006-09-14 US claimed
US-20100272711-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT AND PREVENTION OF CARDIOVASCULAR DISEASES THOMAS JEFFERSON UNIVERSITY (US) 2010-10-28 US disclosed
US-20100047798-A1 ADENOSINE A1 AND A3 RECEPTOR GENE SEQUENCE VARIATIONS FOR PREDICTING DISEASE OUTCOME AND TREATMENT OUTCOME THOMAS JEFFERSON UNIVERSITY (US) 2010-02-25 US disclosed
US-20060205671-A1 Compositions and methods for use of a protease inhibitor and adenosine for preventing organ ischemia and reperfusion injury EMORY UNIVERSITY 2006-09-14 US 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 (2 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-20100047798-A1 ADENOSINE A1 AND A3 RECEPTOR GENE SEQUENCE VARIATIONS FOR PREDICTING DISEASE OUTCOME AND TREATMENT OUTCOME ADORA3, ADORA1, ADORA2A ADORA2A 3/4885ADORA3 1/4885ADORA2B 4/4885
US-20100272711-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT AND PREVENTION OF CARDIOVASCULAR DISEASES ADORA2A, ADORA1, ADORA2B ADORA2A 1/4885ADORA3 4/4885ADORA2B 3/4885

“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.