SCHEMBL13296261

SCHEMBL13296261

CC1(C)OC2[C@@H](C(=O)O)O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H]2O1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 9/20 0.50
PI4KA P42356 1/20 0.50
PI4K2B Q8TCG2 1/20 0.50
PI4K2A Q9BTU6 1/20 0.50
PI4KB Q9UBF8 1/20 0.50
DNMT1 P26358 1/20 0.47
HIF1A Q16665 1/20 0.47
AHCY P23526 1/20 0.47
TMEM97 Q5BJF2 1/20 0.47
SIGMAR1 Q99720 1/20 0.47
RXFP1 Q9HBX9 1/20 0.44
NT5E P21589 1/20 0.44
ADORA2A P29274 4/20 0.43
ADORA1 P30542 4/20 0.43
HSP90B1 P14625 1/20 0.43
P2RX1 P51575 1/20 0.43
P2RX3 P56373 1/20 0.43
P2RX4 Q99571 1/20 0.43
ADORA2B P29275 1/20 0.42
LARS1 Q9P2J5 1/20 0.41

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
SCHEMBL13433886 1.00 ADORA3 (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL13461113 1.00 ADORA3 (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL12568226 1.00 ADORA3 (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL7932677 1.00 ADORA3 (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL5534915 1.00 ADORA3 (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL2115858 1.00 ADORA3 (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL13913203 0.90 PI4KA (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL12908088 0.90 ADORA3 (0.43) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL326428 0.90 PI4KA (0.50) ADORA3PI4KAPI4K2BPI4K2API4KB
SCHEMBL14088984 0.89 ADORA3 (0.57) ADORA3PI4KAPI4K2BPI4K2API4KB

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-7737127-B2 2-propynyl adenosine analogs having A2A agonist activity and compositions thereof UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2010-06-15 US disclosed
US-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-07-02 US disclosed
US-20070232559-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF UNIVERSITY OF VIRGINIA PATENT FOUNDATION 2007-10-04 US disclosed
US-7214665-B2 2-propynyl adenosine analogs having A2A agonist activity and compositions thereof UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2007-05-08 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-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES ADORA2A, PDE4A, PDE4B ADORA3 7/4885PI4KA 754/4885PI4K2B 1098/4885
US-20070232559-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF ADORA2A, ADORA3, ADORA1 ADORA3 2/4885PI4KA 814/4885PI4K2B 763/4885

“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.