SCHEMBL4413894

SCHEMBL4413894

CCC(C)C(C#N)c1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 4/20 0.44
ESR2 Q92731 4/20 0.44
TRPA1 O75762 3/20 0.42
LMNA P02545 1/20 0.42
TSHR P16473 1/20 0.42
MAP2K1 Q02750 1/20 0.40
MIF P14174 1/20 0.39
TAAR1 Q96RJ0 3/20 0.38
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
KDM4E B2RXH2 1/20 0.37
USP2 O75604 1/20 0.37
ALDH1A1 P00352 1/20 0.37
MAPT P10636 1/20 0.37
HPGD P15428 1/20 0.37
ALOX15 P16050 1/20 0.37
HTT P42858 1/20 0.37
HSD17B10 Q99714 1/20 0.37
AOC3 Q16853 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL15278730 0.85 TRPA1 (0.39) ESR1ESR2TRPA1LMNATSHR
SCHEMBL955278 0.83 TRPA1 (0.48) ESR1ESR2TRPA1TSHRMAP2K1
Hydrochloric Acid SCHEMBL5299628 0.81 TRPA1 (0.46) ESR1ESR2TRPA1TSHRMAP2K1
SCHEMBL1344286 0.80 ESR1 (0.68) ESR1ESR2TRPA1LMNATSHR
SCHEMBL2119593 0.80 LMNA (0.42) TRPA1LMNAMIFTAAR1MEN1
SCHEMBL19450022 0.79 TRPA1 (0.47) ESR1ESR2TRPA1LMNATSHR
SCHEMBL19450024 0.79 TRPA1 (0.47) ESR1ESR2TRPA1LMNATSHR
SCHEMBL19450023 0.79 TRPA1 (0.47) ESR1ESR2TRPA1LMNATSHR
SCHEMBL11546302 0.79 UGT2B7 (0.47) ESR1ESR2TSHRMEN1KMT2A
SCHEMBL7711210 0.78 ESR1 (0.44) ESR1ESR2TRPA1TSHRMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8852565-B2 Odour-reducing substances SYMRISE AG (DE) 2014-10-07 US claimed
WO-2023179870-A1 ETHYL 4-OXOPENTANOATE FOR REDUCING ODORS SYMRISE AG (DE) 2023-09-28 WO disclosed
US-9102899-B2 Organic compounds GIVAUDAN SA (CH) 2015-08-11 US disclosed
US-9102899-B2 Organic compounds GIVAUDAN SA (CH) 2015-08-11 US disclosed
EP-2133102-B1 Odor reducers SYMRISE AG (DE) 2014-12-03 EP disclosed
EP-2133102-A1 Odor reducers Symrise GmbH & Co. KG (DE) 2009-12-16 EP disclosed
US-20080306170-A1 Organic Compounds GIVAUDAN SA (CH) 2008-12-11 US disclosed
US-20080306170-A1 Organic Compounds GIVAUDAN SA (CH) 2008-12-11 US disclosed
EP-1818326-A1 Nitrogen-containing heterocyclic compounds and pharmaceutical composition containing the compounds Eisai R&D Management Co., Ltd. (JP) 2007-08-15 EP disclosed
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2006-04-20 US disclosed
US-6906072-B1 Piperazine compound and pharmaceutical composition containing the compound EISAI CO., LTD. (JP) 2005-06-14 US disclosed
CN-1205185-C Nitrogen-containing cyclic compound and pharmaceutical composition containing the same EISAI CO LTD (JP) 2005-06-08 CN disclosed
US-20040220193-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound EISAI CO., LTD. 2004-11-04 US disclosed
CN-1395562-A Nitrogenous cyclic compounds and pharmaceutical compositions containing the same EISAI CO LTD (JP) 2003-02-05 CN disclosed
EP-1254895-A1 NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME Eisai Co., Ltd. (JP) 2002-11-06 EP 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 (3 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-20080306170-A1 Organic Compounds PNN, TRPA1, PAOX ESR1 1971/4885ESR2 2304/4885TRPA1 2/4885
US-20040220193-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1D, CACNA1B, CACNA1E ESR1 1667/4885ESR2 1095/4885TRPA1 93/4885
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1B, CACNA1E, CACNA1D ESR1 1030/4885ESR2 1304/4885TRPA1 64/4885

“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.