SCHEMBL859642

SCHEMBL859642

CC(Cc1ccccc1)[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 7/20 0.46
ADORA3 P0DMS8 5/20 0.46
ADORA2B P29275 2/20 0.46
ADORA1 P30542 2/20 0.46
TP53 P04637 1/20 0.46
CYP3A4 P08684 1/20 0.46
TSHR P16473 1/20 0.46
ALOX12 P18054 1/20 0.46
NFKB1 P19838 1/20 0.46
HIF1A Q16665 1/20 0.46
ALDH1A1 P00352 1/20 0.46
HPGD P15428 1/20 0.46
PMP22 Q01453 1/20 0.46
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
RXFP1 Q9HBX9 1/20 0.46
PI4KA P42356 2/20 0.43
PI4K2B Q8TCG2 2/20 0.43
PI4K2A Q9BTU6 2/20 0.43
PI4KB Q9UBF8 2/20 0.43

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
SCHEMBL7743876 1.00 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1TP53
Benzene SCHEMBL27650186 0.87 PI4KA (0.48) ADORA2AADORA3ADORA2BADORA1PI4KA
SCHEMBL13269091 0.87 PI4KA (0.45) ADORA2AADORA3ADORA2BADORA1PI4KA
SCHEMBL5525776 0.87 PI4KA (0.45) ADORA2AADORA3ADORA2BADORA1PI4KA
SCHEMBL13268818 0.87 PI4KA (0.45) ADORA2AADORA3ADORA2BADORA1PI4KA
SCHEMBL6829143 0.86 PI4KA (0.48) ADORA2AADORA3ADORA2BADORA1HIF1A
SCHEMBL29721329 0.85 ADORA3 (0.50) ADORA2AADORA3ADORA2BADORA1PI4KA
SCHEMBL7435441 0.85 ADORA3 (0.50) ADORA2AADORA3ADORA2BADORA1PI4KA
SCHEMBL10710442 0.85 ADORA3 (0.46) ADORA2AADORA3ADORA2BADORA1PI4KA
SCHEMBL2270700 0.84 ADORA2A (0.51) ADORA2AADORA3ADORA2BADORA1PI4KA

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 43 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110189255-A1 DRUG-ELUTING STENTS FOR ADENOSINE RECEPTOR MODULATION PURDUE RESEARCH FOUNDATION 2011-08-04 US claimed
EP-0735888-B1 PURINE COMPOSITIONS FUKUNAGA ATSUO F (US) 2005-06-29 EP claimed
US-5070877-A Using adenosin receptor agonist MEDCO RESEARCH, INC. (US) 1991-12-10 US claimed
EP-0181129-B1 N6-SUBSTITUTED DEOXYRIBOSE ANALOGS OF ADENOSINES WARNER-LAMBERT COMPANY (US) 1989-03-08 EP claimed
EP-0181129-A2 N6-substituted deoxyribose analogs of adenosines WARNER-LAMBERT COMPANY (US) 1986-05-14 EP claimed
JP-4124143-A None JP disclosed
US-9414901-B2 Drug-eluting stents for adenosine receptor modulation INDIANA UNIVERSITY RESEARCH AND TECHNOLOGY CORPORATION (US) 2016-08-16 US disclosed
WO-2012068539-A1 USE AND COMPOSITION OF QUERCETIN-3'-O-SULFATE FOR THERAPEUTIC TREATMENT LIMERICK BIOPHARMA, INC. (US) 2012-05-24 WO disclosed
EP-1718757-B1 GLIMEPIRIDE- AND INSULIN-INDUCED GLYCOSYLPHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C REGULATION SANOFI AVENTIS DEUTSCHLAND (DE) 2012-03-28 EP disclosed
US-8017350-B2 Glimepiride- and insulin-induced glycosylphosphatidylinositol-specific phospholipase C regulation SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2011-09-13 US disclosed
US-20110189255-A1 DRUG-ELUTING STENTS FOR ADENOSINE RECEPTOR MODULATION PURDUE RESEARCH FOUNDATION 2011-08-04 US disclosed
US-7964731-B2 Isotopically marked quinoline derivatives as adenosin A3 receptor ligands SANOFI-AVENTIS (FR) 2011-06-21 US disclosed
WO-1996038728-A1 A METHOD FOR MEASURING THE A2a RECEPTOR BINDING ACTIVITY OF COMPOUNDS OF PHARMACOLOGICAL INTEREST BY THE USE OF THE TRITIATED LIGAND (3H)-SCH 58261 SCHERING-PLOUGH S.P.A. (IT) 1996-12-05 WO disclosed
EP-0501379-A2 Xanthine compounds KYOWA HAKKO KOGYO CO., LTD. (JP) 1992-09-02 EP disclosed
JP-H04124143-A CARDIAC INFARCTION MEDICINE CONTAINING ADENOSINE OR ITS RELATED COMPOUND AS ACTIVE INGREDIENT MEDCO RES INC 1992-04-24 JP disclosed
US-5070877-A Using adenosin receptor agonist MEDCO RESEARCH, INC. (US) 1991-12-10 US disclosed
US-5070877-A Using adenosin receptor agonist MEDCO RESEARCH, INC. (US) 1991-12-10 US disclosed
EP-0354638-A2 Use of adenosine and its derivatives in diagnosis MEDCO RESEARCH INC (US) 1990-02-14 EP disclosed
EP-0181129-B1 N6-SUBSTITUTED DEOXYRIBOSE ANALOGS OF ADENOSINES WARNER-LAMBERT COMPANY (US) 1989-03-08 EP disclosed
EP-0181129-A2 N6-substituted deoxyribose analogs of adenosines WARNER-LAMBERT COMPANY (US) 1986-05-14 EP disclosed