SCHEMBL6828554

SCHEMBL6828554

COc1ccc(C(C)(C)CCC=O)cc1C

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 3/20 0.39
CNR2 P34972 3/20 0.39
CYP19A1 P11511 1/20 0.38
TSHR P16473 2/20 0.37
MAPK1 P28482 1/20 0.37
GAA P10253 1/20 0.36
VDR P11473 4/20 0.35
ALDH1A1 P00352 1/20 0.35
KDM4E B2RXH2 1/20 0.35
FDPS P14324 1/20 0.34
KMT2A Q03164 1/20 0.34
AR P10275 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
SCHEMBL5890023 0.85 ALDH1A1 (0.47) CNR1CNR2TSHRGAAALDH1A1
SCHEMBL4963369 0.84 CYP19A1 (0.40) CNR1CNR2CYP19A1TSHRMAPK1
SCHEMBL6828614 0.82 ALDH1A1 (0.47) CNR1CNR2TSHRMAPK1GAA
SCHEMBL5889950 0.79 MRGPRX4 (0.50) TSHRMAPK1VDRALDH1A1KDM4E
SCHEMBL6905585 0.79 CYP19A1 (0.44) CNR1CNR2CYP19A1VDRKDM4E
SCHEMBL6826195 0.78 ESR1 (0.52) CNR1CNR2AR
SCHEMBL5889681 0.77 SMPD1 (0.47) MAPK1ALDH1A1KDM4EKMT2A
SCHEMBL6086103 0.77 FFAR1 (0.46) CNR1CNR2CYP19A1VDRALDH1A1
SCHEMBL6826320 0.77 ALDH1A1 (0.42) MAPK1GAAALDH1A1KMT2A
SCHEMBL8579692 0.76 VDR (0.44) CNR1CNR2CYP19A1MAPK1GAA

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 4776/4885CYP19A1 2680/4885

“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.