Sugi Predict

Sugi Predict / Compounds / SCHEMBL12453

SCHEMBL12453

SCHEMBL12453

COc1ccc(C(=O)C(C)C)cc1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CES2 O00748 2/20 0.61
▸ CES1 P23141 2/20 0.61
▸ ALDH1A1 P00352 1/20 0.59
▸ CYP1A2 P05177 1/20 0.59
▸ CA1 P00915 6/20 0.59
▸ CA2 P00918 6/20 0.59
▸ PARP10 Q53GL7 2/20 0.57
▸ PARP1 P09874 1/20 0.57
▸ PARP2 Q9UGN5 1/20 0.57
▸ PARP4 Q9UKK3 1/20 0.57
▸ PLK1 P53350 1/20 0.53
▸ MAPT P10636 2/20 0.52
▸ GSK3B P49841 1/20 0.52
▸ MEN1 O00255 1/20 0.52
▸ LMNA P02545 1/20 0.52
▸ MAPK1 P28482 1/20 0.52
▸ RAB9A P51151 1/20 0.52
▸ KMT2A Q03164 1/20 0.52
▸ NPSR1 Q6W5P4 1/20 0.52
▸ RXFP1 Q9HBX9 1/20 0.52

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
SCHEMBL22548771 0.94 PARP10 (0.61) CES2CES1ALDH1A1CYP1A2CA1
SCHEMBL678080 0.94 CES2 (0.55) CES2CES1ALDH1A1CYP1A2CA1
SCHEMBL18972860 0.88 CES2 (0.61) CES2CES1ALDH1A1CYP1A2CA1
SCHEMBL5217024 0.87 CES2 (0.61) CES2CES1ALDH1A1CYP1A2CA1
SCHEMBL2633871 0.85 CES2 (0.59) CES2CES1ALDH1A1CYP1A2CA1
SCHEMBL22386732 0.85 SMN1; SMN2 (0.69) ALDH1A1PARP10MAPTRAB9AHPGD
SCHEMBL1445917 0.84 HPGD (0.58) ALDH1A1PARP10PARP4MAPTRAB9A
SCHEMBL10385071 0.83 CES2 (0.57) CES2CES1ALDH1A1CYP1A2CA1
SCHEMBL2842838 0.83 CES2 (0.57) CES2CES1ALDH1A1CYP1A2CA1
SCHEMBL8233585 0.83 CES2 (0.57) CES2CES1ALDH1A1CYP1A2CA1

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 510 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117813077-A Composition and method for producing the same 西姆莱斯股份公司 2024-04-02 — — CN claimed
EP-4096618-A1 A MIXTURE COMPRISING 1,2-ALKANEDIOLS Symrise AG (DE) 2022-12-07 — — EP claimed
WO-2022122143-A1 A MIXTURE COMPRISING 1,2-ALKANEDIOLS SYMRISE AG (DE) 2022-06-16 — — WO claimed
EP-3045518-B1 LIQUID DETERGENT COMPOSITION HENKEL AG & CO KGAA (DE) 2018-10-31 — — EP claimed
EP-3350295-A1 PERFUME COMPOSITION COMPRISING FRAGRANCE MODULATOR COMPOUNDS AND 1-AZA-3,7-DIOXABICYCLO[3.3.0]OCTANE COMPOUNDS FOR INCREASING AND PROLONGING THE INTENSITY OF FRAGRANCE Henkel AG & Co. KGaA (DE) 2018-07-25 — — EP claimed
EP-2809756-B1 COMBINATION OF AN AMINO ALCOHOL, A FRAGRANCE AND A SILICIC ACID ESTER, AND THE USE OF SAME AS A PRO-FRAGRANCE HENKEL AG & CO KGAA (DE) 2017-04-05 — — EP claimed
WO-2017046051-A1 PERFUME COMPOSITION COMPRISING FRAGRANCE MODULATOR COMPOUNDS AND 1-AZA-3,7-DIOXABICYCLO[3.3.0]OCTANE COMPOUNDS FOR INCREASING AND PROLONGING THE INTENSITY OF FRAGRANCE HENKEL AG & CO. KGAA (DE) 2017-03-23 — — WO claimed
US-9587206-B2 Combination of an amino alcohol, a fragrance and a silicic acid ester, and the use of same as a pro-fragrance HENKEL AG & CO. KGAA (DE) 2017-03-07 — — US claimed
EP-2809761-B1 COMBINATION OF 1-AZA-3,7-DIOXABICYCLO[3.3.0]OCTANE COMPOUNDS AND SILICIC ACID ESTER AND USE AS FRAGRANCE PRECURSOR HENKEL AG & CO KGAA (DE) 2017-02-08 — — EP claimed
US-9321986-B2 Combinations of 1-aza-3,7-dioxabicyclo[3.3.0]octane compounds and silicic acid esters and the use of same as pro-fragrances HENKEL AG & CO. KGAA (DE) 2016-04-26 — — US claimed
WO-2010094356-A1 PRO-FRAGRANCE COPOLYMERIC COMPOUNDS HENKEL AG & CO. KGAA (DE) 2010-08-26 — — WO claimed
EP-2144917-A1 1-AZA-3,7-DIOXABICYCLO[3.3.0]OCTANE COMPOUNDS AND MONOCYCLIC OXAZOLIDINES FROM PRO-FRAGRANCES Henkel AG & Co. KGaA (DE) 2010-01-20 — — EP claimed
EP-2144987-A1 INHIBITION OF DISCOLORATION BY WASHING AND CLEANING AGENTS AND/OR COSMETIC AGENTS Henkel AG & Co. KGaA (DE) 2010-01-20 — — EP claimed
WO-2009156278-A1 POLYMERIC PRO-FRAGRANCE HENKEL AG & CO. KGAA (DE) 2009-12-30 — — WO claimed
WO-2009153209-A1 MODIFIED POLYMERIC PRO-FRAGRANCE HENKEL AG & CO. KGAA (DE) 2009-12-23 — — WO claimed
US-20080305063-A1 1-aza-3,7-dioxabicyclo[3.3.0]octane compounds and their use as pro-fragrances HENKEL AG & CO. KGAA (DE) 2008-12-11 — — US claimed
WO-2008145470-A1 INHIBITION OF DISCOLORATION BY WASHING AND CLEANING AGENTS AND/OR COSMETIC AGENTS HENKEL AG & CO. KGAA (DE) 2008-12-04 — — WO claimed
EP-1976855-A1 1-AZA-3,7-DIOXABICYCLO[3.3.0]OCTANE COMPOUNDS AND THEIR USE AS PRO-FRAGRANCES Henkel AG & Co. KGaA (DE) 2008-10-08 — — EP claimed
WO-2008074598-A1 1-AZA-3,7-DIOXABICYCLO[3.3.0]OCTANE COMPOUNDS AND MONOCYCLIC OXAZOLIDINES FROM PRO-FRAGRANCES HENKEL AG & CO. KGAA (DE) 2008-06-26 — — WO claimed
WO-2007087977-A1 1-AZA-3,7-DIOXABICYCLO[3.3.0]OCTANE COMPOUNDS AND THEIR USE AS PRO-FRAGRANCES HENKEL AG & CO. KGAA (DE) 2007-08-09 — — WO claimed

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-20080305063-A1 1-aza-3,7-dioxabicyclo[3.3.0]octane compounds and their use as pro-fragrances AZI2, CUTA, DNMT1 CES2 1032/4885CES1 1916/4885ALDH1A1 460/4885

“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.