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Sugi Predict / Compounds / Trifluoroacetic Acid

Trifluoroacetic Acid

Trifluoroacetic Acid

SCHEMBL1668669

O=C(O)C(F)(F)F.O=C(O)CCOCCc1ccc(O)c(C2(c3ccccc3)CNC2)c1

nearest known ligand 0.35

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Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ APP P05067 2/20 0.35
▸ RXRA P19793 1/20 0.35
▸ S1PR1 P21453 3/20 0.35
▸ TACR1 P25103 1/20 0.34
▸ PRCP P42785 4/20 0.34
▸ FFAR1 O14842 4/20 0.33
▸ FFAR4 Q5NUL3 2/20 0.33
▸ CYP26A1 O43174 1/20 0.32
▸ CYP26B1 Q9NR63 1/20 0.32
▸ PDK2 Q15119 1/20 0.32

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
SCHEMBL12800418 0.85 OPRM1 (0.40) APPRXRATACR1FFAR1
SCHEMBL12800404 0.80 CHRM5 (0.40) APPRXRAS1PR1FFAR1CYP26A1
Trifluoroacetic Acid SCHEMBL1668616 0.79 FFAR4 (0.43) S1PR1TACR1FFAR1FFAR4
SCHEMBL12801191 0.79 CHRM5 (0.46) APPRXRA
SCHEMBL1668419 0.78 RXRA (0.38) APPRXRAS1PR1PRCPFFAR4
SCHEMBL1668486 0.77 SMN1; SMN2 (0.43) APPRXRAS1PR1TACR1FFAR1
SCHEMBL1668325 0.77 OPRM1 (0.42) APPRXRAS1PR1
Trifluoroacetic Acid SCHEMBL1670698 0.77 RXRA (0.33) RXRATACR1FFAR1FFAR4
SCHEMBL1668476 0.77 CYP2D6 (0.46) APPRXRAS1PR1TACR1
SCHEMBL1668622 0.76 OPRD1 (0.36) APPFFAR4

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
WO-2011048409-A1 CYCLIC AMINE DERIVATIVES HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY ASTRAZENECA AB (SE) 2011-04-28 — — WO disclosed