Sugi Predict

Sugi Predict / Compounds / Trifluoroacetic Acid

Trifluoroacetic Acid

Trifluoroacetic Acid

SCHEMBL313993

C1=C(c2cc3ccccc3o2)CCC2(C1)CCNCC2.O=C(O)C(F)(F)F

nearest known ligand 0.39

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 2/20 0.39
▸ MAPKAPK2 P49137 1/20 0.36
▸ BCHE P06276 1/20 0.36
▸ ACHE P22303 1/20 0.36
▸ KDM5A P29375 1/20 0.35
▸ KDM4C Q9H3R0 1/20 0.35
▸ KDM5B Q9UGL1 1/20 0.35
▸ KDM4E B2RXH2 3/20 0.34
▸ ALDH1A1 P00352 3/20 0.34
▸ MAOB P27338 2/20 0.34
▸ CYP1A2 P05177 2/20 0.34
▸ CYP2D6 P10635 2/20 0.34
▸ CA12 O43570 1/20 0.34
▸ CA1 P00915 1/20 0.34
▸ CA3 P07451 1/20 0.34
▸ TSHR P16473 1/20 0.34
▸ CA4 P22748 1/20 0.34
▸ CA6 P23280 1/20 0.34
▸ CA5A P35218 1/20 0.34
▸ CA7 P43166 1/20 0.34

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
SCHEMBL313493 0.89 BCHE (0.43) MAPKAPK2BCHEACHEKDM4EALDH1A1
Fumaric Acid SCHEMBL314190 0.77 HRH4 (0.43) MAPKAPK2KDM4EALDH1A1HPGDMAPT
SCHEMBL313994 0.77 MKNK1 (0.33) BCHEACHEKDM4EALDH1A1MAOB
SCHEMBL314100 0.76 LMNA (0.44) MAPKAPK2KDM4EALDH1A1MAOBCYP1A2
SCHEMBL4357694 0.67 SIGMAR1 (0.50) BCHEACHEKDM4EALDH1A1MAOB
SCHEMBL315774 0.65 NISCH (0.38) MAPKAPK2ALDH1A1CYP1A2CYP2D6TSHR
SCHEMBL3928656 0.65 MEN1 (0.39) BCHEACHEKDM4EALDH1A1MAOB
3-Hydroxycoumarin SCHEMBL27448114 0.65 HPGD (0.75) KDM4EALDH1A1MAOBCYP1A2CA12
Hydrochloric Acid SCHEMBL735112 0.64 MEN1 (0.39) BCHEACHEKDM4EALDH1A1MAOB
Trifluoroacetic Acid SCHEMBL5035153 0.64 CYP1A2 (0.42) ALDH1A1CYP1A2CYP2D6TSHRMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8093388-B2 3-aza spiro[5,5]undec-8-ene derivatives and their use as monoamine neurotransmitter re-uptake inhibitors NEUROSEARCH A/S (DK) 2012-01-10 — — US disclosed
EP-1899301-B1 NOVEL 3-AZA-SPIRO[5.5]UNDEC-8-ENE DERIVATIVES AND THEIR USE AS MONOAMINE NEUROTRANSMITTER RE-UPTAKE INHIBITORS NEUROSEARCH AS (DK) 2010-09-15 — — EP disclosed
US-20090036477-A1 Novel 3-Aza-Spiro[5,5]Undec-8-Ene Derivatives and Their Use as Monoamine Neurotransmitter Re-Uptake Inhibitors ANIONA APS (DK) 2009-02-05 — — US disclosed
EP-1899301-A1 NOVEL 3-AZA-SPIROÝ5.5¨UNDEC-8-ENE DERIVATIVES AND THEIR USE AS MONOAMINE NEUROTRANSMITTER RE-UPTAKE INHIBITORS NeuroSearch A/S (DK) 2008-03-19 — — EP disclosed
WO-2007000464-A1 NOVEL 3-AZA-SPIRO[5.5]UNDEC-8-ENE DERIVATIVES AND THEIR USE AS MONOAMINE NEUROTRANSMITTER RE-UPTAKE INHIBITORS NEUROSEARCH A/S (DK) 2007-01-04 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090036477-A1 Novel 3-Aza-Spiro[5,5]Undec-8-Ene Derivatives and Their Use as Monoamine Neurotransmitter Re-Uptake Inhibitors SLC18A2, SLC6A2, SLC18A3 BACE1 2251/4885MAPKAPK2 4216/4885BCHE 235/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.