SCHEMBL3592544

SCHEMBL3592544

CCOC(=O)c1c(-c2cc(O)c(O)c([N+](=O)[O-])c2)coc1-c1ccc(C)nc1Cl

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.39
COMT P21964 1/20 0.37
MAOA P21397 2/20 0.36
MAOB P27338 1/20 0.36
ALDH1A1 P00352 3/20 0.34
ALOX5 P09917 2/20 0.34
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34
MAPK1 P28482 1/20 0.34
LMNA P02545 2/20 0.34
KDM4E B2RXH2 1/20 0.34
NPC1 O15118 1/20 0.34
GAA P10253 1/20 0.34
RAB9A P51151 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
AR P10275 1/20 0.34
PABPC1 P11940 1/20 0.34
HPGD P15428 1/20 0.34
APLNR P35414 1/20 0.34
NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL3591295 0.90 MAPT (0.39) MAPTCOMTMAOAMAOBALDH1A1
SCHEMBL27743672 0.88 COMT (0.40) COMTMAOAMAOBTDP1
SCHEMBL3588241 0.87 MAPT (0.40) MAPTCOMTMAOAMAOBALDH1A1
SCHEMBL1446949 0.83 COMT (0.40) MAPTCOMTALDH1A1ALOX5MEN1
SCHEMBL3585249 0.83 MAPT (0.38) MAPTCOMTMAOAMAOBALDH1A1
SCHEMBL3586259 0.82 MAPT (0.40) MAPTCOMTMAOAMAOBALOX5
SCHEMBL3577187 0.81 COMT (0.42) MAPTCOMTMAOAMAOBALDH1A1
SCHEMBL3590964 0.81 ALOX5 (0.40) MAPTMAOAMAOBALDH1A1ALOX5
SCHEMBL3581343 0.81 MAPT (0.39) MAPTMAOAMAOBALDH1A1ALOX5
SCHEMBL1447092 0.80 MAPT (0.38) MAPTCOMTALDH1A1ALOX5MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US disclosed
US-8536203-B2 Pharmaceutical compounds BIAL-PORTELA & CA, S.A. (PT) 2013-09-17 US disclosed
EP-2617713-A1 New Pharmaceutical Compounds BIAL - Portela & Ca., S.A. (PT) 2013-07-24 EP disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 EP disclosed
CN-101248064-A Nitrocatechol derivatives as COMT inhibitors PORTELA & CA SA (PT) 2008-08-20 CN disclosed
WO-2007117165-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2007-10-18 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-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 MAPT 310/4885COMT 10/4885MAOA 306/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 MAPT 310/4885COMT 10/4885MAOA 306/4885

“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.