SCHEMBL3030865

SCHEMBL3030865

COc1cccc(C[N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 3/20 0.51
IDO1 P14902 2/20 0.51
AGXT P21549 2/20 0.51
CMA1 P23946 1/20 0.51
MEN1 O00255 1/20 0.50
ALDH1A1 P00352 1/20 0.50
POLB P06746 1/20 0.50
MAPT P10636 1/20 0.50
CRHBP P24387 1/20 0.50
KMT2A Q03164 1/20 0.50
CRHR2 Q13324 1/20 0.50
CHRM2 P08172 2/20 0.49
CHRM1 P11229 2/20 0.49
CHRM3 P20309 2/20 0.49
FBP1 P09467 1/20 0.49
DAO P14920 1/20 0.47
CYP1A2 P05177 1/20 0.46
SIGMAR1 Q99720 1/20 0.46
AOC3 Q16853 1/20 0.46
MAOB P27338 1/20 0.46

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
SCHEMBL8766421 0.83 TAAR1 (0.57) TAAR1IDO1AGXTCMA1MEN1
SCHEMBL11743064 0.81 ALDH1A1 (0.46) MEN1ALDH1A1POLBMAPTKMT2A
SCHEMBL9321479 0.80 TSHR (0.45) ALDH1A1FBP1CYP1A2
SCHEMBL13924713 0.79 ALOX5 (0.43) MEN1ALDH1A1POLBMAPTCRHBP
SCHEMBL11226363 0.79 TLR4 (0.58) MEN1MAPTKMT2A
SCHEMBL11742933 0.78 MAOB (0.59) MAOB
SCHEMBL3023265 0.78 DAO (0.50) MEN1MAPTKMT2ADAO
SCHEMBL3023462 0.78 CHRM2 (0.51) CHRM2CHRM1CHRM3DAOMAOB
SCHEMBL1341462 0.78 AR (0.45) MEN1ALDH1A1MAPTKMT2A
SCHEMBL9323722 0.77 IDO1 (0.48) TAAR1IDO1AGXTCMA1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2015184383-A1 ARYL-SUBSTITUTED IMIDAZOLES AND METHODS OF MAKING AND USING SAME ST. JUDE CHILDREN'S RESEARCH HOSPITAL (US) 2015-12-03 WO disclosed
US-9067911-B2 Piperidine derivatives HOFFMANN-LA ROCHE INC. (US) 2015-06-30 US disclosed
EP-2391603-B1 AROYLAMINO - AND HETEROAROYLAMINO-SUBSTITUTED PIPERIDINES AS GLYT-1 INHIBITORS HOFFMANN LA ROCHE (CH) 2014-01-08 EP disclosed
US-20130158050-A1 PIPERIDINE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2013-06-20 US disclosed
EP-2391603-A1 AROYLAMINO - AND HETEROAROYLAMINO-SUBSTITUTED PIPERIDINES AS GLYT-1 INHIBITORS F. Hoffmann-La Roche AG (CH) 2011-12-07 EP disclosed
US-20100197715-A1 PIPERIDINE DERIVATIVES HOFFMANN-LA ROCHE, INC. 2010-08-05 US disclosed
WO-2010086251-A1 AROYLAMINO - AND HETEROAROYLAMINO-SUBSTITUTED PIPERIDINES AS GLYT-1 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2010-08-05 WO disclosed
US-4202991-A Novel bicycloalkane derivatives and the production thereof SCHERING AKTIENGESELLSCHAFT (DE) 1980-05-13 US disclosed
US-4072716-A Bicycloalkane derivatives SCHERING AKTIENGESELLSCHAFT (DT) 1978-02-07 US disclosed
US-4064173-A 9,10-Seco-steroids HOFFMANN-LA ROCHE, INC. (US) 1977-12-20 US disclosed
US-4051188-A NOVEL BICYCLOALKANE DERIVATIVES AND THE PRODUCTION THEREOF SCHERING AKTIENGESELLSCHAFT (DT) 1977-09-27 US disclosed
US-4045490-A 9,10-Seco-steroid preparation HOFFMANN-LA ROCHE INC. (US) 1977-08-30 US disclosed
US-4008253-A Bicycloalkanes SCHERING AKTIENGESELLSCHAFT (DT) 1977-02-15 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-20130158050-A1 PIPERIDINE DERIVATIVES GRIN1, GRIN2A, GRIN2C TAAR1 82/4885IDO1 605/4885AGXT 2855/4885
US-20100197715-A1 PIPERIDINE DERIVATIVES GRIN1, GRIN2A, GRIN2C TAAR1 82/4885IDO1 605/4885AGXT 2855/4885

“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.