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Trifluoroacetic Acid

Trifluoroacetic Acid

SCHEMBL293253

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F

nearest known ligand 0.53

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Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 19/20 0.53
▸ ADORA3 P0DMS8 8/20 0.53
▸ HRH4 Q9H3N8 1/20 0.40
▸ HRH3 Q9Y5N1 1/20 0.40
▸ ADORA2B P29275 1/20 0.39
▸ ADORA1 P30542 1/20 0.39

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 SCHEMBL243621 1.00 ADORA2A (0.53) ADORA2AADORA3HRH4HRH3ADORA2B
SCHEMBL13780026 0.97 ADORA2A (0.56) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL243648 0.94 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL241823 0.94 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1
Hydrochloric Acid SCHEMBL241274 0.93 ADORA2A (0.52) ADORA2AADORA3ADORA2BADORA1
Hydrochloric Acid SCHEMBL241273 0.93 ADORA2A (0.52) ADORA2AADORA3ADORA2BADORA1
SCHEMBL2889212 0.93 ADORA2A (0.49) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL242975 0.93 ADORA2A (0.55) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL242528 0.92 ADORA2A (0.52) ADORA2AADORA3HRH4HRH3
SCHEMBL293254 0.92 ADORA2A (0.47) 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-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 — — EP disclosed