Sugi Predict

Sugi Predict / Compounds / SCHEMBL6638671

SCHEMBL6638671

SCHEMBL6638671

CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCC4CCN(Cc5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.74

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 20/20 0.74
▸ ADORA3 P0DMS8 2/20 0.64
▸ ADORA2B P29275 2/20 0.64
▸ ADORA1 P30542 2/20 0.64

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
SCHEMBL6311671 0.92 ADORA2A (0.72) ADORA2AADORA3ADORA2BADORA1
SCHEMBL14446062 0.90 ADORA2A (0.72) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6311555 0.89 ADORA2A (0.59) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6311559 0.89 ADORA2A (0.59) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5417913 0.89 ADORA2A (0.81) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5414265 0.86 ADORA2A (0.71) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5407327 0.86 ADORA2A (0.87) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5422966 0.85 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL8609666 0.85 ADORA2A (0.83) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5406238 0.84 ADORA2A (0.78) ADORA2AADORA3ADORA2BADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1296996-B1 PURINE DERIVATIVES PFIZER LTD (GB) 2004-05-26 — — EP claimed
US-7238676-B2 Purine derivatives PFIZER INC. (US) 2007-07-03 — — US disclosed
US-7238676-B2 Purine derivatives PFIZER INC. (US) 2007-07-03 — — US disclosed