Sugi Predict

Sugi Predict / Compounds / SCHEMBL3584583

SCHEMBL3584583

SCHEMBL3584583

Cc1nc(Br)c(-c2cc(-c3cc(O)c(O)c([N+](=O)[O-])c3)no2)c(C)c1Cl

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ COMT P21964 2/20 0.54
▸ ERN1 O75460 1/20 0.39
▸ TTR P02766 3/20 0.35
▸ GPR35 Q9HC97 4/20 0.34
▸ MAOA P21397 3/20 0.33
▸ MAPT P10636 2/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ ALOX15 P16050 1/20 0.33
▸ ALOX12 P18054 1/20 0.33
▸ MAPK1 P28482 1/20 0.33
▸ RECQL P46063 1/20 0.33
▸ PMP22 Q01453 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ HIF1A Q16665 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33

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
SCHEMBL3582092 0.91 COMT (0.55) COMTERN1TTRGPR35MAOA
SCHEMBL3583954 0.91 COMT (0.47) COMTERN1TTRGPR35MAOA
SCHEMBL3586288 0.86 COMT (0.69) COMTERN1TTRGPR35MAPT
SCHEMBL3594892 0.84 COMT (0.64) COMTERN1TTRMAPTHPGD
SCHEMBL3577809 0.84 COMT (0.51) COMTERN1TTRGPR35MAOA
SCHEMBL3577654 0.83 COMT (0.46) COMTTTRGPR35
SCHEMBL3592296 0.83 COMT (0.51) COMTERN1TTRGPR35MAOA
SCHEMBL1447102 0.82 COMT (0.65) COMTERN1TTRGPR35MAOA
SCHEMBL1446960 0.81 COMT (0.74) COMTERN1TTRGPR35MAOA
SCHEMBL3588285 0.81 COMT (0.55) COMTERN1TTRGPR35MAOA

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9550759-B2 Nitrocatechol derivatives as COMT inhibitors BIAL—PORTELA & CA, S.A. (PT) 2017-01-24 — — US disclosed
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 — — US disclosed
US-20150072977-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL - PORTELA & CA, S.A. (PT) 2015-03-12 — — US 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 (3 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-20150072977-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 COMT 1/4885ERN1 3135/4885TTR 2183/4885
US-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 COMT 10/4885ERN1 4399/4885TTR 2094/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885ERN1 4399/4885TTR 2094/4885

“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.