SCHEMBL7172152

SCHEMBL7172152

CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21

nearest known ligand 0.74

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 11/20 0.74
ADORA2B P29275 6/20 0.74
ADORA3 P0DMS8 5/20 0.74
ADORA2A P29274 5/20 0.74
MEN1 O00255 1/20 0.58
CYP1A2 P05177 1/20 0.58
MAPK1 P28482 1/20 0.58
KMT2A Q03164 1/20 0.58
NT5E P21589 1/20 0.58
RXFP1 Q9HBX9 1/20 0.57

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
SCHEMBL6574020 0.95 ADORA3 (0.66) ADORA1ADORA2BADORA3ADORA2AMEN1
SCHEMBL20180024 0.90 ADORA3 (0.72) ADORA1ADORA2BADORA3ADORA2AMEN1
SCHEMBL13384988 0.88 ADORA1 (0.71) ADORA1ADORA2BADORA3ADORA2ARXFP1
SCHEMBL7169928 0.85 ADORA1 (1.00) ADORA1ADORA2BADORA3ADORA2AMEN1
SCHEMBL3950397 0.85 ADORA1 (1.00) ADORA1ADORA2BADORA3ADORA2AMEN1
SCHEMBL5993960 0.83 ADORA3 (0.64) ADORA1ADORA2BADORA3ADORA2AMEN1
SCHEMBL7733889 0.82 PI4KA (0.64) ADORA1ADORA2BADORA3ADORA2AMEN1
SCHEMBL31060441 0.82 ADORA1 (1.00) ADORA1ADORA2BADORA3ADORA2A
SCHEMBL20180090 0.81 ADORA3 (0.61) ADORA1ADORA2BADORA3ADORA2AMEN1
SCHEMBL7734131 0.81 ADORA3 (0.53) ADORA1ADORA2BADORA3ADORA2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6576620-B2 Measuring agonist stimulated (35S)GTP gamma S binding to G proteins by compound, measuring extent of agonist stimulated (35S)GTP gamma S binding to G proteins by a full adenosine A1 receptor agonist, selecting compounds with 65-95% binding CV THERAPEUTICS, INC. 2003-06-10 US disclosed
US-20010008883-A1 Method of identifying partial adenosine A1 receptor agonists and their use in the treatment of arrhythmias CV THERAPEUTICS, INC. 2001-07-19 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 (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-20010008883-A1 Method of identifying partial adenosine A1 receptor agonists and their use in the treatment of arrhythmias ADORA1, ADORA3, ADORA2A ADORA1 1/4885ADORA2B 4/4885ADORA3 2/4885

“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.