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Trifluoroacetic Acid

Trifluoroacetic Acid

SCHEMBL4771023

CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F

nearest known ligand 0.91

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Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 19/20 0.91
▸ KCNH2 Q12809 1/20 0.67

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
SCHEMBL4775171 0.95 CCR5 (1.00) CCR5KCNH2
Hydrochloric Acid SCHEMBL4771685 0.94 CCR5 (0.98) CCR5KCNH2
SCHEMBL4768886 0.93 CCR5 (0.95) CCR5KCNH2
Trifluoroacetic Acid SCHEMBL4773299 0.93 CCR5 (0.78) CCR5KCNH2
Trifluoroacetic Acid SCHEMBL4768111 0.92 CCR5 (0.76) CCR5KCNH2
Trifluoroacetic Acid SCHEMBL4773871 0.91 CCR5 (0.76) CCR5KCNH2
Trifluoroacetic Acid SCHEMBL4773770 0.91 CCR5 (0.75) CCR5KCNH2
Trifluoroacetic Acid SCHEMBL4778881 0.91 CCR5 (0.75) CCR5KCNH2
Trifluoroacetic Acid SCHEMBL4773773 0.91 CCR5 (0.75) CCR5KCNH2
Trifluoroacetic Acid SCHEMBL4772796 0.91 CCR5 (0.75) CCR5KCNH2

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1886994-A1 Cyclic amine compounds as CCR5 antagonists Takeda Pharmaceutical Company Limited (JP) 2008-02-13 — — EP disclosed
US-6562978-B1 N-(3-(4-(4-(Aminocarbonyl)benzyl)-1-piperidinyl)propyl)-N-(3, 4-dichlorophenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide or a salt thereof for treatment of AIDS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2003-05-13 — — US disclosed
EP-1220842-A1 CYCLIC AMINE COMPOUNDS AS CCR5 ANTAGONISTS Takeda Chemical Industries, Ltd. (JP) 2002-07-10 — — EP disclosed
WO-2001025200-A1 CYCLIC AMINE COMPOUNDS AS CCR5 ANTAGONISTS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2001-04-12 — — WO disclosed