SCHEMBL3590986

SCHEMBL3590986

Cc1nc(Cl)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(C)c1C

nearest known ligand 0.66

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.66
ERN1 O75460 1/20 0.43
MAPT P10636 5/20 0.42
TTR P02766 1/20 0.40
RAB9A P51151 5/20 0.39
NPC1 O15118 4/20 0.39
HPGD P15428 2/20 0.39
LMNA P02545 1/20 0.39
MAPK1 P28482 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
POLB P06746 1/20 0.37
NFKB1 P19838 1/20 0.37
NFKB2 Q00653 1/20 0.37
RELA Q04206 1/20 0.37
GPR35 Q9HC97 1/20 0.37
S1PR1 P21453 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
SCHEMBL3588814 0.93 COMT (0.59) COMTERN1MAPTTTRRAB9A
SCHEMBL31119408 0.93 COMT (0.70) COMTERN1MAPTTTRRAB9A
SCHEMBL538657 0.93 COMT (0.70) COMTERN1MAPTTTRRAB9A
SCHEMBL3589023 0.88 COMT (0.61) COMTERN1MAPTTTRRAB9A
SCHEMBL21388412 0.88 COMT (0.52) COMTERN1MAPTRAB9ANPC1
SCHEMBL3586761 0.85 COMT (0.63) COMTERN1MAPTTTRRAB9A
SCHEMBL3577809 0.85 COMT (0.51) COMTERN1MAPTTTRRAB9A
SCHEMBL3594968 0.85 COMT (0.63) COMTERN1MAPTTTRRAB9A
SCHEMBL3587377 0.85 COMT (0.50) COMTERN1MAPTTTRRAB9A
SCHEMBL3587510 0.84 COMT (0.56) COMTERN1MAPTRAB9ANPC1

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 10/4885ERN1 4399/4885MAPT 310/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885ERN1 4399/4885MAPT 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.