SCHEMBL4963369

SCHEMBL4963369

COc1ccc(C(C)(C)CC=O)cc1C

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 1/20 0.40
TSHR P16473 2/20 0.38
MAPK1 P28482 2/20 0.38
GAA P10253 1/20 0.38
VDR P11473 1/20 0.37
ALDH1A1 P00352 2/20 0.37
KDM4E B2RXH2 1/20 0.36
FDPS P14324 1/20 0.36
CNR1 P21554 1/20 0.35
CNR2 P34972 1/20 0.35
MAPT P10636 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
TAS1R3 Q7RTX0 1/20 0.35
TAS1R1 Q7RTX1 1/20 0.35
AOX1 Q06278 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
SCHEMBL6828554 0.84 CNR1 (0.39) CYP19A1TSHRMAPK1GAAVDR
SCHEMBL5890020 0.84 ALDH1A1 (0.50) TSHRGAAALDH1A1CNR1CNR2
SCHEMBL27826474 0.81 BACE1 (0.38) ALDH1A1
SCHEMBL6828613 0.81 ALDH1A1 (0.50) TSHRMAPK1GAAVDRALDH1A1
SCHEMBL8579692 0.79 VDR (0.44) CYP19A1MAPK1GAAVDRALDH1A1
SCHEMBL4963469 0.78 MRGPRX4 (0.52) TSHRMAPK1ALDH1A1MAPT
SCHEMBL253549 0.77 CYP19A1 (0.43) CYP19A1TSHRMAPK1GAAVDR
SCHEMBL4960983 0.76 SMPD1 (0.49) MAPK1ALDH1A1KDM4E
SCHEMBL4963434 0.76 HPGD (0.50) ALDH1A1KDM4E
SCHEMBL6535578 0.76 ESR1 (0.55) VDR

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-6689902-B2 REDUCTIVE ALKYLATION AJINOMOTO CO., INC. (JP) 2004-02-10 US claimed
US-20030032842-A1 Novel arylpropyl aldehyde derivatives, processes for producing the same, and methods of using the same AJINOMOTO CO., INC. (JP) 2003-02-13 US claimed
EP-1249442-A1 NOVEL ARYLPROPIONALDEHYDE DERIVATIVES AND PRODUCTION AND USE OF THE SAME Ajinomoto Co., Inc. (JP) 2002-10-16 EP claimed
EP-1114828-B1 N-ALKYLASPARTYLDIPEPTIDE ESTER DERIVATIVES AND SWEETENERS AJINOMOTO KK (JP) 2008-03-12 EP disclosed
US-7238830-B2 N-alkylaspartyl dipeptide ester compounds AJINOMOTO CO., INC. (JP) 2007-07-03 US disclosed
CN-1206238-C N-alkylaspartyldipeptide ester derivatives and sweeteners AJINOMOTO KK (JP) 2005-06-15 CN disclosed
US-20040230073-A1 Process for production of aspartame derivative, crystal thereof, novel production intermediate therefor, and process for production of intermediate thereof AJINOMOTO CO., INC. (JP) 2004-11-18 US disclosed
US-6689902-B2 REDUCTIVE ALKYLATION AJINOMOTO CO., INC. (JP) 2004-02-10 US disclosed
US-20030032842-A1 Novel arylpropyl aldehyde derivatives, processes for producing the same, and methods of using the same AJINOMOTO CO., INC. (JP) 2003-02-13 US disclosed
EP-1249442-A1 NOVEL ARYLPROPIONALDEHYDE DERIVATIVES AND PRODUCTION AND USE OF THE SAME Ajinomoto Co., Inc. (JP) 2002-10-16 EP disclosed
US-20020132032-A1 Process for production of aspartame derivative, crystal thereof, novel production intermediate therefor, and process for production of intermediate thereof AJINOMOTO CO., INC. (JP) 2002-09-19 US disclosed
EP-1219633-A1 PROCESS FOR PRODUCING ASPARTAME DERIVATIVE, CRYSTALS THEREOF, NOVEL PRODUCTION INTERMEDIATES THEREFOR AND PROCESS FOR PRODUCING THE INTERMEDIATE Ajinomoto Co., Inc. (JP) 2002-07-03 EP disclosed
US-20010039357-A1 N-alkylaspartyl dipeptide ester compounds AJINOMOTO CO., INC. (JP) 2001-11-08 US disclosed
CN-1315959-A N-Alkylaspartyldipeptide ester derivatives and sweeteners AJINOMOTO KK (JP) 2001-10-03 CN disclosed
EP-1114828-A1 N-ALKYLASPARTYLDIPEPTIDE ESTER DERIVATIVES AND SWEETENERS Ajinomoto Co., Inc. (JP) 2001-07-11 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-20010039357-A1 N-alkylaspartyl dipeptide ester compounds DNPEP, ANPEP, ASNS CYP19A1 4812/4885TSHR 4681/4885MAPK1 2954/4885
US-20030032842-A1 Novel arylpropyl aldehyde derivatives, processes for producing the same, and methods of using the same ALDH7A1, ASPH, DDC CYP19A1 3613/4885TSHR 4286/4885MAPK1 3290/4885
US-20040230073-A1 Process for production of aspartame derivative, crystal thereof, novel production intermediate therefor, and process for production of intermediate thereof IAPP, DPP4, SI CYP19A1 2680/4885TSHR 4663/4885MAPK1 2280/4885

“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.