Sugi Predict

Sugi Predict / Compounds / SCHEMBL3587950

SCHEMBL3587950

SCHEMBL3587950

Cc1cc(C)c(-c2nc(-c3cc(O)c(O)c([N+](=O)[O-])c3)co2)c(Cl)n1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ COMT P21964 2/20 0.44
▸ TTR P02766 3/20 0.36
▸ GPR35 Q9HC97 5/20 0.35
▸ ALDH1A1 P00352 2/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ CYP1A2 P05177 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ HPGD P15428 1/20 0.34
▸ ALOX15 P16050 1/20 0.34
▸ ALOX12 P18054 1/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ RECQL P46063 1/20 0.34
▸ PMP22 Q01453 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ HIF1A Q16665 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ MAOA P21397 2/20 0.34

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
SCHEMBL3586379 0.85 COMT (0.46) COMTTTRGPR35ALDH1A1KDM4E
SCHEMBL3592018 0.84 COMT (0.50) COMTTTRGPR35ALDH1A1KDM4E
SCHEMBL27713236 0.84 COMT (0.43) COMTTTRGPR35ALDH1A1KDM4E
SCHEMBL3583948 0.83 COMT (0.42) COMTTTRGPR35ALDH1A1KDM4E
SCHEMBL3596162 0.83 COMT (0.48) COMTTTRGPR35ALDH1A1KDM4E
SCHEMBL1446706 0.83 COMT (0.53) COMTTTRGPR35ALDH1A1KDM4E
SCHEMBL3587972 0.82 COMT (0.56) COMTTTRMAPTHPGDMAPK1
SCHEMBL3592779 0.81 COMT (0.48) COMTTTRGPR35ALDH1A1KDM4E
SCHEMBL3594968 0.81 COMT (0.63) COMTTTRGPR35MAPTHPGD
SCHEMBL3588302 0.81 COMT (0.42) COMTTTRGPR35ALDH1A1KDM4E

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 7 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 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
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
CN-101248064-A Nitrocatechol derivatives as COMT inhibitors PORTELA & CA SA (PT) 2008-08-20 — — CN 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 10/4885TTR 2094/4885GPR35 428/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885TTR 2094/4885GPR35 428/4885

“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.