SCHEMBL3028532

SCHEMBL3028532

O=[N+]([O-])Cc1ccc(F)c(F)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DAO P14920 4/20 0.41
ALDH1A1 P00352 3/20 0.39
HTT P42858 1/20 0.39
HIF1A Q16665 1/20 0.38
ALDH3A1 P30838 1/20 0.37
VCAM1 P19320 1/20 0.36
MAOA P21397 1/20 0.36
MAOB P27338 1/20 0.36
POLB P06746 1/20 0.36
MAPT P10636 1/20 0.36
ATM Q13315 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
IDO1 P14902 1/20 0.35
TDO2 P48775 1/20 0.35
RIPK1 Q13546 1/20 0.35
CES2 O00748 1/20 0.34
CES1 P23141 1/20 0.34
CYP17A1 P05093 1/20 0.34
CYP11B1 P15538 1/20 0.34
CYP11B2 P19099 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
SCHEMBL3022909 0.82 DAO (0.42) DAOALDH1A1HIF1AMAPT
SCHEMBL3025962 0.82 DAO (0.45) DAOALDH1A1HIF1APOLBMAPT
SCHEMBL15471732 0.80 DAO (0.42) DAOALDH1A1HTTHIF1AALDH3A1
SCHEMBL27780517 0.80 EPHX2 (0.43) ALDH1A1HTTTDP1CES2CES1
SCHEMBL27636854 0.78 MRGPRX4 (0.46) ALDH1A1HTTTDP1
SCHEMBL8299664 0.78 TRPV4 (0.49) DAOVCAM1MAOAMAOBCYP11B1
SCHEMBL30372157 0.77 DAO (0.41) DAOALDH1A1HTTHIF1AALDH3A1
SCHEMBL9322428 0.77 LOXL2 (0.42) ALDH1A1POLBIDO1
SCHEMBL6818 0.76 KCNJ1 (0.43) HTTMAOAMAOBATMTDP1
SCHEMBL28980505 0.74 MAPK8 (0.39) DAOALDH1A1MAOAMAOBIDO1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

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 DAO 2307/4885ALDH1A1 55/4885HTT 210/4885
US-20100197715-A1 PIPERIDINE DERIVATIVES GRIN1, GRIN2A, GRIN2C DAO 2307/4885ALDH1A1 55/4885HTT 210/4885

“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.