SCHEMBL3593513

SCHEMBL3593513

O=[N+]([O-])c1cc(-c2noc(-c3ccc(C(F)(F)F)nc3)n2)cc(O)c1O

nearest known ligand 0.47

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.47
CASP3 P42574 1/20 0.44
MAPT P10636 3/20 0.43
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41
TTR P02766 1/20 0.41
POLB P06746 4/20 0.40
TP53 P04637 1/20 0.40
GAA P10253 1/20 0.39

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
SCHEMBL3587756 0.96 COMT (0.49) COMTCASP3MAPTNPC1RAB9A
SCHEMBL3587362 0.84 TTR (0.40) COMTMAPTTTRPOLB
SCHEMBL3587928 0.84 TTR (0.43) COMTMAPTNPC1RAB9ATTR
SCHEMBL3588271 0.83 TTR (0.38) COMTMAPTTTR
SCHEMBL4952238 0.83 TTR (0.44) COMTCASP3MAPTNPC1RAB9A
SCHEMBL3587929 0.82 TTR (0.38) COMTMAPTNPC1RAB9ATTR
SCHEMBL3586303 0.81 COMT (0.48) COMTMAPTNPC1RAB9ATTR
SCHEMBL1447359 0.81 COMT (0.49) COMTMAPTNPC1RAB9ATTR
SCHEMBL1447362 0.81 COMT (0.49) COMTMAPTNPC1RAB9ATTR
SCHEMBL4952241 0.80 COMT (0.41) COMTCASP3MAPTNPC1RAB9A

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 12 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 claimed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US claimed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US claimed
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 EP claimed
WO-2007117165-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2007-10-18 WO claimed
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
EP-2027091-B1 NEW PHARMACEUTICAL COMPOUNDS BIAL PORTELA & CA SA (PT) 2016-01-06 EP 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
CN-101248064-A Nitrocatechol derivatives as COMT inhibitors PORTELA & CA SA (PT) 2008-08-20 CN 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 COMT 10/4885CASP3 1760/4885MAPT 310/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885CASP3 1760/4885MAPT 310/4885

“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.