SCHEMBL538657

SCHEMBL538657

Cc1nc(Cl)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(C)c1Cl

nearest known ligand 0.70

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.70
MAPT P10636 5/20 0.41
ERN1 O75460 1/20 0.40
TTR P02766 1/20 0.39
RAB9A P51151 5/20 0.39
NPC1 O15118 4/20 0.39
HPGD P15428 2/20 0.38
LMNA P02545 1/20 0.38
MAPK1 P28482 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
POLB P06746 1/20 0.37
NFKB1 P19838 1/20 0.36
NFKB2 Q00653 1/20 0.36
RELA Q04206 1/20 0.36
GPR35 Q9HC97 1/20 0.36
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
SCHEMBL31119408 1.00 COMT (0.70) COMTMAPTERN1TTRRAB9A
SCHEMBL3586761 0.93 COMT (0.63) COMTMAPTERN1TTRRAB9A
SCHEMBL3590986 0.93 COMT (0.66) COMTMAPTERN1TTRRAB9A
SCHEMBL3586288 0.91 COMT (0.69) COMTMAPTERN1TTRRAB9A
SCHEMBL8471833 0.88 COMT (0.55) COMTMAPTRAB9ANPC1HPGD
SCHEMBL3591312 0.88 COMT (0.55) COMTMAPTRAB9ANPC1HPGD
SCHEMBL30471666 0.88 COMT (0.55) COMTMAPTRAB9ANPC1HPGD
SCHEMBL3594892 0.87 COMT (0.64) COMTMAPTERN1TTRRAB9A
SCHEMBL3582092 0.85 COMT (0.55) COMTMAPTERN1TTRRAB9A
SCHEMBL3592910 0.85 COMT (0.54) COMTMAPTERN1TTRRAB9A

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 75 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2413913-B1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME BIAL PORTELA & CA SA (PT) 2022-05-18 EP claimed
US-20210315824-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME BIAL - PORTELA & CA, S.A. (PT) 2021-10-14 US claimed
US-10583130-B2 Pharmaceutical formulations compromising nitrocatechol derivatives and methods of making thereof BIAL-PORTELA & CA, S.A. (PT) 2020-03-10 US claimed
EP-2413912-B1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THEREOF BIAL PORTELA & CA SA (PT) 2019-03-13 EP claimed
US-20190008774-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME BIAL - PORTELA & Cª, S.A. (PT) 2019-01-10 US claimed
EP-3421456-A1 NEW ROUTE OF SYNTHESIS FOR OPICAPONE AZAD Pharmaceutical Ingredients AG (CH) 2019-01-02 EP claimed
US-20180370958-A1 Route Of Synthesis For Opicapone AZAD PHARMACEUTICAL INGREDIENTS AG (CH) 2018-12-27 US claimed
US-20180333402-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THEREOF BIAL - PORTELA & CA, S.A. (PT) 2018-11-22 US claimed
US-10071085-B2 Pharmaceutical formulations comprising nitrocatechol derivatives and methods of making thereof BIAL—PORTELA & CA, S.A. (PT) 2018-09-11 US claimed
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US claimed
EP-2259777-A2 PHARMACEUTICAL COMPOSITION FOR POORLY SOLUBLE DRUGS BIAL - Portela & Ca., S.A. (PT) 2010-12-15 EP claimed
WO-2010114404-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THEREOF BIAL - PORTELA & CA., S.A. (PT) 2010-10-07 WO claimed
WO-2010114405-A2 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME BIAL - PORTELA & CA., S.A. (PT) 2010-10-07 WO claimed
US-20100256194-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME BIAL - PORTELA & CA, S.A. (PT) 2010-10-07 US claimed
US-20100256193-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THEREOF BIAL - PORTELA & CA, S.A. (PT) 2010-10-07 US claimed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US claimed
WO-2009108077-A2 PHARMACEUTICAL COMPOSITION FOR POORLY SOLUBLE DRUGS BIAL - PORTELA & CA., S.A. (PT) 2009-09-03 WO 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
EP-1845097-A1 Oxadiazole derivatives as COMT inhibitors Portela & Ca., S.A. (PT) 2007-10-17 EP claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (9 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-20190008774-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME NNT, NQO1, ABCG2 COMT 10/4885MAPT 1017/4885ERN1 3942/4885
US-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 COMT 10/4885MAPT 310/4885ERN1 4399/4885
US-20100256194-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME NNT, NQO1, ABCG2 COMT 10/4885MAPT 1017/4885ERN1 3942/4885
US-20210315824-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THE SAME NNT, NQO1, ABCG2 COMT 10/4885MAPT 1017/4885ERN1 3942/4885
US-20100256193-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THEREOF NNT, NQO1, ABCG2 COMT 5/4885MAPT 928/4885ERN1 3804/4885
US-20180370958-A1 Route Of Synthesis For Opicapone OPRM1, OPRK1, OPRD1 COMT 399/4885MAPT 4473/4885ERN1 1818/4885
US-10583130-B2 Pharmaceutical formulations compromising nitrocatechol derivatives and methods of making thereof NNT, NQO1, CYP2D6 COMT 10/4885MAPT 951/4885ERN1 3776/4885
US-10071085-B2 Pharmaceutical formulations comprising nitrocatechol derivatives and methods of making thereof NNT, NQO1, ABCG2 COMT 5/4885MAPT 928/4885ERN1 3804/4885
US-20180333402-A1 PHARMACEUTICAL FORMULATIONS COMPRISING NITROCATECHOL DERIVATIVES AND METHODS OF MAKING THEREOF NNT, NQO1, ABCG2 COMT 5/4885MAPT 928/4885ERN1 3804/4885

“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.