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Sugi Predict / Compounds / Trifluoroacetic Acid

Trifluoroacetic Acid

Trifluoroacetic Acid

SCHEMBL12467202

Cc1nc(N[C@@H](c2ccc(OC(F)(F)F)c(Cl)c2)C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(C(=O)O)c2n1.O=C(O)C(F)(F)F

nearest known ligand 0.33

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ AKT1 P31749 4/20 0.33
▸ PDE2A O00408 1/20 0.33
▸ MAPT P10636 2/20 0.33
▸ RPS6KB1 P23443 2/20 0.32
▸ AURKA O14965 1/20 0.32
▸ ALDH1A1 P00352 1/20 0.32
▸ AKT2 P31751 1/20 0.32
▸ AKT3 Q9Y243 1/20 0.32
▸ AURKB Q96GD4 1/20 0.32
▸ INCENP Q9NQS7 1/20 0.32
▸ AKR1C3 P42330 1/20 0.31
▸ AKR1C2 P52895 1/20 0.31
▸ KMO O15229 1/20 0.31
▸ ADAMTS5 Q9UNA0 1/20 0.31
▸ MMP1 P03956 1/20 0.31
▸ MMP2 P08253 1/20 0.31
▸ MMP3 P08254 1/20 0.31
▸ MMP7 P09237 1/20 0.31
▸ MMP9 P14780 1/20 0.31
▸ MMP13 P45452 1/20 0.31

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 SCHEMBL14974697 0.96 POLB (0.34) AKT1PDE2AMAPTRPS6KB1AURKA
Trifluoroacetic Acid SCHEMBL12467197 0.79 MRGPRX4 (0.33) MAPTAKR1C3AKR1C2CDK2NPY1R
SCHEMBL12467199 0.76 AKT1 (0.32) AKT1MAPTRPS6KB1AURKAAURKB
SCHEMBL27896112 0.69 RPS6KB1 (0.49) AKT1RPS6KB1AURKAAURKBINCENP
SCHEMBL14974538 0.68 RPS6KB1 (0.47) AKT1RPS6KB1AURKAAURKBINCENP
SCHEMBL14974384 0.68 RPS6KB1 (0.59) AKT1RPS6KB1AURKAAURKBINCENP
SCHEMBL28946954 0.65 AKT1 (0.40) AKT1MAPTRPS6KB1AURKAAURKB
SCHEMBL27913600 0.65 AKT1 (0.40) AKT1MAPTRPS6KB1AURKAAURKB
SCHEMBL527671 0.64 AKT1 (0.40) AKT1MAPTRPS6KB1AURKBINCENP
SCHEMBL527876 0.61 RPS6KB1 (0.43) AKT1RPS6KB1AURKAAURKBINCENP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2598492-A1 BICYCLIC AZAHETEROCYCLIC CARBOXAMIDES AS INHIBITORS OF THE KINASE P70S6K Merck Patent GmbH (DE) 2013-06-05 — — EP disclosed
WO-2012013282-A1 BICYCLIC AZAHETEROCYCLIC CARBOXAMIDES AS INHIBITORS OF THE KINASE P70S6K MERCK PATENT GMBH (DE) 2012-02-02 — — WO disclosed