SCHEMBL8092182

SCHEMBL8092182

CCC#CC(=O)[C@H]1O[C@@H](n2cnc3c(NC(CC)CC)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.C[Mg]Cl

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 7/20 0.44
ADORA2A P29274 6/20 0.44
ADORA1 P30542 5/20 0.44
TMIGD3 P0DMS9 1/20 0.43
HTR2C P28335 1/20 0.43
HTR2B P41595 1/20 0.43
ADORA2B P29275 3/20 0.42
HRH2 P25021 1/20 0.42
HTR5A P47898 1/20 0.42
NT5E P21589 1/20 0.40

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
SCHEMBL7597688 0.97 ADORA3 (0.47) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL7602106 0.85 ADORA2A (0.54) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL6839226 0.85 ADORA2A (0.54) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL6839810 0.82 ADORA2A (0.52) ADORA3ADORA2AADORA1ADORA2BNT5E
SCHEMBL6841471 0.81 ADORA3 (0.51) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL6841470 0.81 ADORA3 (0.47) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL7103815 0.81 ADORA3 (0.48) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL6839871 0.79 PI4KA (0.55) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL6839866 0.79 PI4KA (0.55) ADORA3ADORA2AADORA1TMIGD3HTR2C
SCHEMBL7762135 0.77 ADORA3 (0.46) ADORA3ADORA2AADORA1TMIGD3HTR2C

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
EP-1051425-A2 2-(PURIN-9-yl)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 2000-11-15 EP disclosed
WO-1999038877-A2 2-(PURIN-9-yl)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1999-08-05 WO disclosed