SCHEMBL6828563

SCHEMBL6828563

Cc1ccc(C(C)(C)CC=O)cc1O

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 10/20 0.41
CNR2 P34972 10/20 0.41
ESR1 P03372 5/20 0.40
AR P10275 2/20 0.38
ESR2 Q92731 2/20 0.38
ALDH1A1 P00352 1/20 0.37
HPGD P15428 1/20 0.37
ALOX15 P16050 1/20 0.37
HSD17B10 Q99714 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
TSHR P16473 1/20 0.37
CASP1 P29466 1/20 0.37
ACHE P22303 1/20 0.35
TRPA1 O75762 1/20 0.35
PTGS1 P23219 1/20 0.35
CACNA1C Q13936 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
SCHEMBL6535578 0.88 ESR1 (0.55) ESR1ARESR2TDP1
SCHEMBL6828564 0.83 CNR1 (0.44) CNR1CNR2ESR1ARESR2
SCHEMBL5890020 0.79 ALDH1A1 (0.50) CNR1CNR2ALDH1A1ALOX15TSHR
SCHEMBL4401972 0.78 ESR1 (0.52) CNR1CNR2ESR1ARESR2
SCHEMBL13096081 0.77 SHBG (0.57) CNR1CNR2ESR1ARESR2
SCHEMBL6823441 0.76 SHBG (0.55) ESR1ARESR2ALDH1A1HPGD
SCHEMBL6828613 0.76 ALDH1A1 (0.50) ARALDH1A1HPGDALOX15HSD17B10
SCHEMBL4963369 0.75 CYP19A1 (0.40) CNR1CNR2ALDH1A1TSHR
SCHEMBL674323 0.73 ALDH1A1 (0.67) ESR1ARESR2ALDH1A1HPGD
SCHEMBL13204224 0.73 ESR1 (0.71) CNR1CNR2ESR1ARESR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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

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-20040230073-A1 Process for production of aspartame derivative, crystal thereof, novel production intermediate therefor, and process for production of intermediate thereof IAPP, DPP4, SI CNR1 4741/4885CNR2 4776/4885ESR1 4733/4885

“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.