SCHEMBL20180308

SCHEMBL20180308

COC(=O)OCOP(=O)(O)CC(=O)N(C)C[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)O1

nearest known ligand 0.52

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 10/20 0.52
ADORA1 P30542 7/20 0.52
ADORA2A P29274 6/20 0.52
NT5E P21589 7/20 0.51
ADORA2B P29275 4/20 0.47
MEN1 O00255 1/20 0.46
CYP1A2 P05177 1/20 0.46
MAPK1 P28482 1/20 0.46
KMT2A Q03164 1/20 0.46

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
SCHEMBL20167811 0.89 ADORA3 (0.63) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL21765999 0.85 ADORA3 (0.59) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL29493240 0.85 ADORA1 (0.64) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL20180038 0.85 ADORA1 (0.64) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL20168221 0.85 ADORA3 (0.61) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL20180112 0.85 NT5E (0.60) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL22215085 0.83 NT5E (0.57) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL21766034 0.83 ADORA3 (0.64) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL20180017 0.83 ADORA1 (0.53) ADORA3ADORA1ADORA2ANT5EADORA2B
SCHEMBL20180127 0.83 NT5E (0.60) ADORA3ADORA1ADORA2ANT5EADORA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2018094148-A1 INHIBITORS OF CD73-MEDIATED IMMUNOSUPPRESSION ARCUS BIOSCIENCES, INC. (US) 2018-05-24 WO disclosed