SCHEMBL1396394

SCHEMBL1396394

CC(C)C(=O)O[C@@H](C)C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.38
CYP1A2 P05177 1/20 0.33
GAA P10253 1/20 0.33
CYP2C9 P11712 1/20 0.33
PKM P14618 1/20 0.33
CYP2C19 P33261 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
KMT2A Q03164 1/20 0.33
TSHR P16473 1/20 0.33
MMP1 P03956 1/20 0.32
MMP2 P08253 1/20 0.32
MMP3 P08254 1/20 0.32
MMP9 P14780 1/20 0.32
MMP13 P45452 1/20 0.32
SLC7A5 Q01650 1/20 0.32
KLK7 P49862 1/20 0.32
ELANE P08246 2/20 0.31
HCAR2 Q8TDS4 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
SCHEMBL1396484 1.00 TP53 (0.38) TP53CYP1A2GAACYP2C9PKM
SCHEMBL13255279 0.95 TP53 (0.35) TP53CYP1A2GAACYP2C9PKM
SCHEMBL12190137 0.84 SLC7A5 (0.40) TP53CYP1A2GAACYP2C9PKM
SCHEMBL27797809 0.84 SLC7A5 (0.40) TP53CYP1A2GAACYP2C9PKM
SCHEMBL23673200 0.81 TP53 (0.50) TP53CYP1A2GAACYP2C9PKM
SCHEMBL44463 0.81 TP53 (0.50) TP53CYP1A2GAACYP2C9PKM
SCHEMBL8557040 0.81 TP53 (0.50) TP53CYP1A2GAACYP2C9PKM
SCHEMBL21768461 0.81 TP53 (0.50) TP53CYP1A2GAACYP2C9PKM
SCHEMBL29743149 0.81 TP53 (0.50) TP53CYP1A2GAACYP2C9PKM
SCHEMBL18651139 0.81 TP53 (0.50) TP53CYP1A2GAACYP2C9PKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10766850-B2 Fruity odorant FIRMENICH SA (CH) 2020-09-08 US claimed
US-10246402-B2 Fruity odorant FIRMENICH SA (CH) 2019-04-02 US claimed
US-20190077743-A1 FRUITY ODORANT FIRMENICH SA (CH) 2019-03-14 US claimed
US-20180208540-A1 FRUITY ODORANT FIRMENICH SA (CH) 2018-07-26 US claimed
EP-2288589-B1 FRUITY ODORANT FIRMENICH & CIE (CH) 2013-01-02 EP claimed
WO-2012148550-A1 PRODRUGS OF THERAPEUTIC COMPOUNDS MYREXIS, INC. (US) 2012-11-01 WO claimed
JP-2011524437-A 2011-09-01 JP claimed
US-20110097291-A1 FRUITY ODORANT FIRMENICH SA (CH) 2011-04-28 US claimed
EP-2288589-A1 FRUITY ODORANT Firmenich S.A. (CH) 2011-03-02 EP claimed
WO-2009147565-A1 FRUITY ODORANT FIRMENICH SA (CH) 2009-12-10 WO claimed
US-11352314-B2 Fruity odorant FIRMENICH SA (CH) 2022-06-07 US disclosed
EP-3816149-B1 ISOBUTYRIC ESTER COMPOUND HAVING AN ISOBUTYRYLOXY GROUP OR PIVALOYLOXY GROUP AT ALPHA POSITION, AND PERFUME COMPOSITION MITSUBISHI GAS CHEMICAL CO (JP) 2022-04-27 EP disclosed
US-20200339500-A1 FRUITY ODORANT FIRMENICH SA (CH) 2020-10-29 US disclosed
US-10766850-B2 Fruity odorant FIRMENICH SA (CH) 2020-09-08 US disclosed
US-10246402-B2 Fruity odorant FIRMENICH SA (CH) 2019-04-02 US disclosed
WO-2015003985-A1 1-ISOPROPOXY-1-OXOPROPAN-2-YL PIVALATE AS PERFUMING INGREDIENT FIRMENICH SA (CH) 2015-01-15 WO disclosed
EP-2288589-B1 FRUITY ODORANT FIRMENICH & CIE (CH) 2013-01-02 EP disclosed
US-20110097291-A1 FRUITY ODORANT FIRMENICH SA (CH) 2011-04-28 US disclosed
EP-2288589-A1 FRUITY ODORANT Firmenich S.A. (CH) 2011-03-02 EP disclosed
WO-2009147565-A1 FRUITY ODORANT FIRMENICH SA (CH) 2009-12-10 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 (7 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-20190077743-A1 FRUITY ODORANT C5, TAS1R3, TAS1R1 TP53 3672/4885CYP1A2 191/4885GAA 4823/4885
US-20180208540-A1 FRUITY ODORANT C5, TAS1R3, TAS2R1 TP53 3653/4885CYP1A2 232/4885GAA 4833/4885
US-20110097291-A1 FRUITY ODORANT C5, TAS1R3, TAS2R1 TP53 3604/4885CYP1A2 226/4885GAA 4828/4885
US-11352314-B2 Fruity odorant C5, TAS1R3, TAS1R1 TP53 3672/4885CYP1A2 191/4885GAA 4823/4885
US-10766850-B2 Fruity odorant C5, TAS1R3, TAS1R1 TP53 3672/4885CYP1A2 191/4885GAA 4823/4885
US-10246402-B2 Fruity odorant C5, TAS1R3, TAS2R1 TP53 3653/4885CYP1A2 232/4885GAA 4833/4885
US-20200339500-A1 FRUITY ODORANT C5, TAS1R3, TAS1R1 TP53 3672/4885CYP1A2 191/4885GAA 4823/4885

“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.