Sugi Predict

Sugi Predict / Compounds / SCHEMBL601215

SCHEMBL601215

SCHEMBL601215

CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)C6CC6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)c1

nearest known ligand 0.51

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 20/20 0.51
▸ ADORA3 P0DMS8 8/20 0.44
▸ ADORA1 P30542 2/20 0.37
▸ ADORA2B P29275 1/20 0.37

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
SCHEMBL589620 0.90 ADORA2A (0.51) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL589062 0.89 ADORA2A (0.50) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL589621 0.87 ADORA2A (0.51) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL240071 0.87 ADORA2A (0.50) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL10196118 0.85 ADORA2A (0.60) ADORA2AADORA3ADORA1
SCHEMBL10156344 0.85 ADORA2A (0.60) ADORA2AADORA3ADORA1
SCHEMBL10155860 0.85 ADORA2A (0.60) ADORA2AADORA3ADORA1
SCHEMBL591212 0.85 ADORA2A (0.45) ADORA2AADORA3ADORA1
SCHEMBL589496 0.84 ADORA2A (0.56) ADORA2AADORA3ADORA1
SCHEMBL589497 0.84 ADORA2A (0.56) ADORA2AADORA3ADORA1

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
US-8114877-B2 Antiinflammatory agnets; chronic obstructive pulmonary diseases NOVARTIS AG (CH) 2012-02-14 — — US disclosed