SCHEMBL1781453

SCHEMBL1781453

CCCc1ccc(CC=COC)cc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
THRB P10828 2/20 0.40
LPL P06858 2/20 0.39
LIPG Q9Y5X9 2/20 0.39
CA2 P00918 1/20 0.37
MGLL Q99685 1/20 0.35
PLK1 P53350 1/20 0.35
ALDH1A1 P00352 2/20 0.34
TP53 P04637 1/20 0.34
CYP3A4 P08684 1/20 0.34
ALOX15 P16050 1/20 0.34
TSHR P16473 1/20 0.34
ALOX12 P18054 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
CNR1 P21554 1/20 0.34
CNR2 P34972 1/20 0.34
NPC1 O15118 1/20 0.34
MAPT P10636 1/20 0.34
RAB9A P51151 1/20 0.34
KMT2A Q03164 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL5021264 1.00 THRB (0.40) THRBLPLLIPGCA2MGLL
SCHEMBL5021268 0.89 CA2 (0.43) THRBLPLLIPGCA2PLK1
SCHEMBL1784603 0.89 CA2 (0.43) THRBLPLLIPGCA2PLK1
SCHEMBL5021267 0.83 TP53 (0.37) LPLLIPGCA2ALDH1A1TP53
SCHEMBL1784538 0.83 TP53 (0.37) LPLLIPGCA2ALDH1A1TP53
SCHEMBL1781780 0.79 AGXT (0.45) CA2ALDH1A1TP53CYP3A4ALOX15
SCHEMBL5021265 0.79 AGXT (0.45) CA2ALDH1A1TP53CYP3A4ALOX15
SCHEMBL5598799 0.78 ALDH1A1 (0.59) CA2ALDH1A1TP53CYP3A4ALOX15
SCHEMBL1789139 0.78 ALDH1A1 (0.59) ALDH1A1TP53CYP3A4ALOX15TSHR
SCHEMBL15870434 0.78 IDO1 (0.43) ALDH1A1TP53CYP3A4ALOX15TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8168834-B2 4-alkyl 1-(3-methoxy-2-propen-1-yl) benzene compounds and their use in perfume compositions INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) 2012-05-01 US claimed
US-20110118509-A1 NOVEL 4-ALKYL 1-(3-METHOXY-2-PROPEN-1-YL) BENZENE COMPOUNDS AND THEIR USE IN PERFUME COMPOSITIONS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2011-05-19 US claimed
US-20110118170-A1 NOVEL 4-ALKYL 1-(3-METHOXY-2-PROPEN-1-YL) BENZENE COMPOUNDS AND THEIR USE IN PERFUME COMPOSITIONS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2011-05-19 US claimed
US-8168834-B2 4-alkyl 1-(3-methoxy-2-propen-1-yl) benzene compounds and their use in perfume compositions INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) 2012-05-01 US disclosed
US-20110118509-A1 NOVEL 4-ALKYL 1-(3-METHOXY-2-PROPEN-1-YL) BENZENE COMPOUNDS AND THEIR USE IN PERFUME COMPOSITIONS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2011-05-19 US disclosed
US-20110118170-A1 NOVEL 4-ALKYL 1-(3-METHOXY-2-PROPEN-1-YL) BENZENE COMPOUNDS AND THEIR USE IN PERFUME COMPOSITIONS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2011-05-19 US 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 (2 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-20110118509-A1 NOVEL 4-ALKYL 1-(3-METHOXY-2-PROPEN-1-YL) BENZENE COMPOUNDS AND THEIR USE IN PERFUME COMPOSITIONS TRPA1, OR51E2, CYP1B1 THRB 4344/4885LPL 1171/4885LIPG 2199/4885
US-20110118170-A1 NOVEL 4-ALKYL 1-(3-METHOXY-2-PROPEN-1-YL) BENZENE COMPOUNDS AND THEIR USE IN PERFUME COMPOSITIONS TRPA1, OR51E2, CYP1B1 THRB 4344/4885LPL 1171/4885LIPG 2199/4885

“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.