SCHEMBL3587510

SCHEMBL3587510

Cc1nc(Br)c(-c2nc(-c3cc(O)c(O)c([N+](=O)[O-])c3)no2)c(C)c1C

nearest known ligand 0.56

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.56
ERN1 O75460 1/20 0.43
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41
MAPT P10636 3/20 0.39
POLB P06746 4/20 0.39
TP53 P04637 1/20 0.38
GAA P10253 1/20 0.37
RXFP1 Q9HBX9 1/20 0.37

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
SCHEMBL3589023 0.94 COMT (0.61) COMTERN1NPC1RAB9AMAPT
SCHEMBL3594892 0.91 COMT (0.64) COMTERN1NPC1RAB9AMAPT
SCHEMBL3588814 0.87 COMT (0.59) COMTERN1NPC1RAB9AMAPT
SCHEMBL3586288 0.84 COMT (0.69) COMTERN1NPC1RAB9AMAPT
SCHEMBL3576676 0.84 COMT (0.48) COMTERN1RAB9AMAPTPOLB
SCHEMBL3590986 0.84 COMT (0.66) COMTERN1NPC1RAB9AMAPT
SCHEMBL3583954 0.83 COMT (0.47) COMTERN1NPC1RAB9AMAPT
SCHEMBL1446948 0.82 COMT (0.64) COMTERN1NPC1RAB9AMAPT
SCHEMBL3582016 0.82 COMT (0.44) COMTERN1MAPT
SCHEMBL3586761 0.80 COMT (0.63) COMTERN1NPC1RAB9AMAPT

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
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

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 4399/4885NPC1 90/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885ERN1 4399/4885NPC1 90/4885

“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.