SCHEMBL6828613

SCHEMBL6828613

COc1cc(C(C)(C)CC=O)ccc1O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.50
TDP1 Q9NUW8 3/20 0.50
HPGD P15428 2/20 0.50
TRIM24 O15164 1/20 0.50
ALDH5A1 P51649 1/20 0.50
ABAT P80404 1/20 0.50
TRIM33 Q9UPN9 1/20 0.50
XDH P47989 1/20 0.45
MAOB P27338 2/20 0.44
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
SLC22A6 Q4U2R8 1/20 0.44
SLC22A8 Q8TCC7 1/20 0.44
RAB9A P51151 1/20 0.44
TSHR P16473 4/20 0.43
CYP2D6 P10635 3/20 0.43
ALOX5 P09917 3/20 0.43
NFKB1 P19838 3/20 0.43
CYP2C9 P11712 2/20 0.43
HSD17B10 Q99714 2/20 0.43

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
SCHEMBL5890020 0.88 ALDH1A1 (0.50) ALDH1A1MEN1KMT2ARAB9ATSHR
SCHEMBL6828614 0.85 ALDH1A1 (0.47) ALDH1A1TDP1HPGDTRIM24ALDH5A1
SCHEMBL27826474 0.81 BACE1 (0.38) ALDH1A1LMNABACE1
SCHEMBL4963369 0.81 CYP19A1 (0.40) ALDH1A1TSHRGAAMAPK1KDM4E
SCHEMBL6535578 0.80 ESR1 (0.55) TDP1TP53VDRAR
SCHEMBL3436061 0.80 MAOB (0.50) MAOBMEN1KMT2ASLC22A6SLC22A8
SCHEMBL27800149 0.79 TSHR (0.53) ALDH1A1TDP1MAOBMEN1KMT2A
SCHEMBL12345248 0.78 ALDH1A1 (0.50) ALDH1A1TDP1HPGDTRIM24ALDH5A1
SCHEMBL20942165 0.78 CNR2 (0.52) MAOBTSHRGAAMAPK1KDM4E
SCHEMBL22566844 0.76 MAOB (0.55) MAOBTSHRMAPK1ABCB1AKR1B1

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 ALDH1A1 1421/4885TDP1 3199/4885HPGD 1184/4885

“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.