Sugi Predict

Sugi Predict / Compounds / SCHEMBL7084230

SCHEMBL7084230

SCHEMBL7084230

O=C(O[C@@H]1[C@H](OC(=O)C(F)(F)F)[C@@H](c2nnn(CCO)n2)O[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCN3CCCCC3)nc21)C(F)(F)F

nearest known ligand 0.58

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 19/20 0.58
▸ ADORA3 P0DMS8 4/20 0.42
▸ ADORA2B P29275 4/20 0.42
▸ ADORA1 P30542 4/20 0.42

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
SCHEMBL7222074 0.95 ADORA2A (0.61) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7090209 0.95 ADORA2A (0.58) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7087854 0.93 ADORA2A (0.57) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7089549 0.93 ADORA2A (0.57) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7087614 0.93 ADORA2A (0.57) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7656529 0.90 ADORA2A (0.58) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL7084227 0.89 ADORA2A (0.69) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7763687 0.86 ADORA2A (0.69) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7088171 0.86 ADORA2A (0.69) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL7222072 0.84 ADORA2A (0.73) 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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1090022-B1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LTD (GB) 2003-08-06 — — EP disclosed