SCHEMBL6839783

SCHEMBL6839783

CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(NC5CCCC5)nc43)[C@H](O)[C@@H]2O)on1

nearest known ligand 0.51

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 11/20 0.51
ADORA3 P0DMS8 6/20 0.49
ADORA1 P30542 5/20 0.49
ADORA2B P29275 3/20 0.45
MEN1 O00255 1/20 0.44
CYP1A2 P05177 1/20 0.44
MAPK1 P28482 1/20 0.44
KMT2A Q03164 1/20 0.44

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
Formic Acid SCHEMBL6838965 0.96 ADORA2A (0.49) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6839842 0.94 ADORA2A (0.45) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6839126 0.93 ADORA2A (0.52) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6839123 0.93 ADORA2A (0.52) ADORA2AADORA3ADORA1ADORA2B
Formic Acid SCHEMBL6839270 0.91 ADORA2A (0.43) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6839162 0.90 ADORA2A (0.43) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6839164 0.90 ADORA2A (0.43) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL6838968 0.89 ADORA2A (0.44) ADORA2AADORA3ADORA1ADORA2BMEN1
SCHEMBL6838972 0.89 ADORA2A (0.45) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL7569540 0.87 ADORA2A (0.51) ADORA2AADORA3ADORA1ADORA2BMEN1

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-6762170-B1 ANTIINFLAMMATORY AGENTS INHIBIT LEUKOCYTE RECRUITMENT AND ACTIVATION AND ARE AGONISTS OF THE ADENOSINE 2A RECEPTOR; PENDANT ISOXAZOLE; REACTING A 2,6-DIAMINOPURINE WITH A 2-(3-SUBSTITUTED ISOXAZOL-5-YL)TETRAHYDROFURAN-3,4-DIOL SMITHKLINEBEECHAM CORPORATION 2004-07-13 US claimed
EP-1051425-B1 2-(PURIN-9-yl)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LTD (GB) 2002-10-30 EP claimed
EP-1051425-A2 2-(PURIN-9-yl)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 2000-11-15 EP claimed
WO-1999038877-A2 2-(PURIN-9-yl)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1999-08-05 WO claimed