Sugi Predict

Sugi Predict / Compounds / SCHEMBL291809

SCHEMBL291809

SCHEMBL291809

CCC(=O)NC1C[C@@H](n2cnc3c(N[C@H](CO)CC(C)C)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.41

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 11/20 0.41
▸ ADORA3 P0DMS8 8/20 0.41
▸ HRH4 Q9H3N8 1/20 0.31
▸ HRH3 Q9Y5N1 1/20 0.31
▸ EML4 Q9HC35 1/20 0.30
▸ ALK Q9UM73 1/20 0.30
▸ ADORA1 P30542 1/20 0.30

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
SCHEMBL242736 1.00 ADORA2A (0.41) ADORA2AADORA3HRH4HRH3EML4
SCHEMBL243066 0.93 ADORA2A (0.46) ADORA2AADORA3HRH4HRH3EML4
SCHEMBL242524 0.92 ADORA2A (0.38) ADORA2AADORA3HRH4HRH3EML4
SCHEMBL242740 0.91 ADORA2A (0.39) ADORA2AADORA3ADORA1
SCHEMBL241767 0.91 ADORA2A (0.39) ADORA2AADORA3ADORA1
Trifluoroacetic Acid SCHEMBL291808 0.90 ADORA2A (0.47) ADORA2AADORA3HRH4HRH3
Trifluoroacetic Acid SCHEMBL242735 0.90 ADORA2A (0.47) ADORA2AADORA3HRH4HRH3
SCHEMBL294574 0.90 ADORA2A (0.37) ADORA2AADORA3HRH4HRH3EML4
SCHEMBL293886 0.89 ADORA2A (0.39) ADORA2AADORA3
SCHEMBL1833702 0.89 ADORA2A (0.39) ADORA2AADORA3

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-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 — — EP disclosed