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Trifluoroacetic Acid

Trifluoroacetic Acid

SCHEMBL291808

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

nearest known ligand 0.47

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Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 15/20 0.47
▸ ADORA3 P0DMS8 8/20 0.47
▸ HRH4 Q9H3N8 3/20 0.36
▸ HRH3 Q9Y5N1 3/20 0.36

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
Trifluoroacetic Acid SCHEMBL242735 1.00 ADORA2A (0.47) ADORA2AADORA3HRH4HRH3
Trifluoroacetic Acid SCHEMBL243065 0.92 ADORA2A (0.52) ADORA2AADORA3HRH4HRH3
Trifluoroacetic Acid SCHEMBL242523 0.91 ADORA2A (0.44) ADORA2AADORA3HRH4HRH3
Trifluoroacetic Acid SCHEMBL242739 0.91 ADORA2A (0.44) ADORA2AADORA3
Trifluoroacetic Acid SCHEMBL241766 0.91 ADORA2A (0.44) ADORA2AADORA3
Trifluoroacetic Acid SCHEMBL294573 0.90 ADORA2A (0.43) ADORA2AADORA3HRH4HRH3
SCHEMBL242736 0.90 ADORA2A (0.41) ADORA2AADORA3HRH4HRH3
SCHEMBL291809 0.90 ADORA2A (0.41) ADORA2AADORA3HRH4HRH3
Trifluoroacetic Acid SCHEMBL293885 0.89 ADORA2A (0.44) ADORA2AADORA3HRH4HRH3
Trifluoroacetic Acid SCHEMBL293888 0.89 ADORA2A (0.44) ADORA2AADORA3HRH4HRH3

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