SCHEMBL3589662

SCHEMBL3589662

Cc1cc(C(F)(F)F)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)cn1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.52
S1PR1 P21453 4/20 0.42
MAPT P10636 4/20 0.39
NPC1 O15118 3/20 0.39
RAB9A P51151 3/20 0.39
S1PR3 Q99500 1/20 0.37
KDM4E B2RXH2 1/20 0.37
TTR P02766 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36
LMNA P02545 1/20 0.36
HPGD P15428 1/20 0.36
MAPK1 P28482 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
RARB P10826 1/20 0.36

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
SCHEMBL3596419 0.92 COMT (0.47) COMTS1PR1MAPTNPC1RAB9A
SCHEMBL3588577 0.85 COMT (0.55) COMTS1PR1MAPTNPC1RAB9A
SCHEMBL3596793 0.84 COMT (0.47) COMTS1PR1MAPTNPC1RAB9A
SCHEMBL3593837 0.84 COMT (0.39) COMTMAPTNPC1RAB9AKDM4E
SCHEMBL3581247 0.84 COMT (0.38) COMTMAPTNPC1RAB9AKDM4E
SCHEMBL3581810 0.84 MAPT (0.38) COMTMAPTKDM4ETTRHPGD
SCHEMBL1446781 0.83 COMT (0.54) COMTS1PR1MAPTNPC1RAB9A
SCHEMBL3586419 0.82 MAPT (0.39) COMTMAPTNPC1RAB9AKDM4E
SCHEMBL3583841 0.81 MAPT (0.39) COMTMAPTNPC1RAB9AKDM4E
SCHEMBL3588938 0.81 MAPT (0.37) COMTMAPTKDM4ETTRHPGD

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
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
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 EP 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 COMT 10/4885S1PR1 1891/4885MAPT 310/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885S1PR1 1891/4885MAPT 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.