SCHEMBL3591295

SCHEMBL3591295

CCOC(=O)c1c(-c2cc(O)c(O)c([N+](=O)[O-])c2)coc1-c1ccc(C)nc1Br

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.39
ALOX5 P09917 4/20 0.35
COMT P21964 1/20 0.35
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
PRNP P04156 1/20 0.35
MAPK1 P28482 2/20 0.35
GAA P10253 2/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
TDP1 Q9NUW8 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
ESR1 P03372 1/20 0.35
MAOA P21397 1/20 0.35
MAOB P27338 1/20 0.35
ALDH1A1 P00352 3/20 0.34
KDM4E B2RXH2 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
LMNA P02545 1/20 0.34
PABPC1 P11940 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
SCHEMBL3592544 0.90 MAPT (0.39) MAPTALOX5COMTMEN1KMT2A
SCHEMBL27743674 0.88 COMT (0.38) COMTMEN1KMT2ATDP1L3MBTL1
SCHEMBL1447092 0.83 MAPT (0.38) MAPTALOX5COMTMEN1KMT2A
SCHEMBL3577187 0.83 COMT (0.42) MAPTCOMTMEN1KMT2APRNP
SCHEMBL3585249 0.83 MAPT (0.38) MAPTALOX5COMTMEN1KMT2A
SCHEMBL3581343 0.81 MAPT (0.39) MAPTALOX5MEN1KMT2AMAPK1
SCHEMBL3590964 0.81 ALOX5 (0.40) MAPTALOX5MEN1KMT2AMAPK1
SCHEMBL3588241 0.80 MAPT (0.40) MAPTCOMTMAPK1GAASMN1; SMN2
SCHEMBL1446949 0.80 COMT (0.40) MAPTALOX5COMTMEN1KMT2A
SCHEMBL3584882 0.79 MAPT (0.38) MAPTMAPK1GAAL3MBTL1ESR1

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 310/4885ALOX5 638/4885COMT 10/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 MAPT 310/4885ALOX5 638/4885COMT 10/4885

“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.