SCHEMBL3588577

SCHEMBL3588577

Cc1cc(C(F)(F)F)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(C)n1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.55
ERN1 O75460 1/20 0.41
S1PR1 P21453 3/20 0.39
NPC1 O15118 3/20 0.38
RAB9A P51151 3/20 0.38
MAPT P10636 4/20 0.37
TTR P02766 1/20 0.37
POLB P06746 1/20 0.36
LMNA P02545 1/20 0.35
HPGD P15428 1/20 0.35
MAPK1 P28482 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL3593101 0.93 COMT (0.49) COMTERN1S1PR1NPC1RAB9A
SCHEMBL3584383 0.87 COMT (0.50) COMTS1PR1NPC1RAB9AMAPT
SCHEMBL3586890 0.86 COMT (0.42) COMTERN1NPC1RAB9AMAPT
SCHEMBL3590661 0.86 COMT (0.41) COMTERN1RAB9AMAPTTTR
SCHEMBL3589662 0.85 COMT (0.52) COMTS1PR1NPC1RAB9AMAPT
SCHEMBL3577373 0.84 COMT (0.38) COMTERN1MAPTTTRHPGD
SCHEMBL1446933 0.83 COMT (0.62) COMTERN1S1PR1NPC1RAB9A
SCHEMBL3594046 0.83 COMT (0.46) COMTS1PR1NPC1RAB9AMAPT
SCHEMBL3586674 0.82 COMT (0.38) COMTERN1MAPTTTRHPGD
SCHEMBL3586245 0.82 TTR (0.38) COMTERN1MAPTTTRPOLB

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 11 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
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 10/4885ERN1 4399/4885S1PR1 1891/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885ERN1 4399/4885S1PR1 1891/4885

“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.