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Sugi Predict / Compounds / Trifluoroacetic Acid

Trifluoroacetic Acid

Trifluoroacetic Acid

SCHEMBL7732700

CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCNCC1.O=C(O)C(F)(F)F

nearest known ligand 0.50

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Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 18/20 0.50
▸ HTR2A P28223 1/20 0.42

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
SCHEMBL13543082 0.93 CCR5 (0.53) CCR5HTR2A
Hydrochloric Acid SCHEMBL7672783 0.92 CCR5 (0.52) CCR5HTR2A
SCHEMBL13543078 0.85 CCR5 (0.46) CCR5HTR2A
Hydrochloric Acid SCHEMBL7665198 0.83 CCR5 (0.43) CCR5HTR2A
Trifluoroacetic Acid SCHEMBL7731077 0.83 HTR2A (0.44) CCR5HTR2A
Trifluoroacetic Acid SCHEMBL8095167 0.83 SLC6A2 (0.41) CCR5HTR2A
SCHEMBL7732703 0.82 CCR5 (0.53) CCR5
Hydrochloric Acid SCHEMBL7134240 0.82 CCR5 (0.51) CCR5HTR2A
SCHEMBL13543080 0.81 HTR2A (0.56) HTR2A
SCHEMBL7131705 0.80 SLC6A4 (0.53) CCR5HTR2A

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-6399619-B1 PREVENTION AND TREATMENT OF AIDS AND VIRAL INFECTION BY HIV MERCK & CO., INC. 2002-06-04 — — US disclosed