SCHEMBL3583437

SCHEMBL3583437

O=[N+]([O-])c1cc(-c2ncnc(-c3cncc(C(F)(F)F)c3)n2)cc(O)c1O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 6/20 0.45
ERN1 O75460 1/20 0.39
COMT P21964 2/20 0.37
FTO Q9C0B1 1/20 0.36
GPR35 Q9HC97 2/20 0.36
KDM4E B2RXH2 2/20 0.36
ALDH1A1 P00352 2/20 0.36
MEN1 O00255 1/20 0.36
CYP1A2 P05177 1/20 0.36
MAPT P10636 1/20 0.36
CYP2C9 P11712 1/20 0.36
HPGD P15428 1/20 0.36
ALOX15 P16050 1/20 0.36
ALOX12 P18054 1/20 0.36
MAPK1 P28482 1/20 0.36
RECQL P46063 1/20 0.36
PMP22 Q01453 1/20 0.36
KMT2A Q03164 1/20 0.36
HIF1A Q16665 1/20 0.36
HSD17B10 Q99714 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
SCHEMBL3588381 0.86 TTR (0.45) TTRERN1COMTFTOGPR35
SCHEMBL1447372 0.83 TTR (0.43) TTRCOMTGPR35KDM4EALDH1A1
SCHEMBL3582149 0.83 COMT (0.49) TTRCOMTMAPT
SCHEMBL1447359 0.83 COMT (0.49) TTRCOMTMAPT
SCHEMBL3587348 0.82 TTR (0.45) TTRERN1COMTFTOGPR35
SCHEMBL3587928 0.81 TTR (0.43) TTRERN1COMTGPR35KDM4E
SCHEMBL3587085 0.80 CRHBP (0.48) TTRERN1GPR35KDM4EALDH1A1
SCHEMBL3939794 0.79 TTR (0.39) TTRERN1COMTFTOGPR35
SCHEMBL3585962 0.79 TTR (0.43) TTRERN1COMTFTOGPR35
SCHEMBL1447055 0.78 TTR (0.40) TTRERN1COMTGPR35KDM4E

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 8 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
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
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 TTR 2094/4885ERN1 4399/4885COMT 10/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 TTR 2094/4885ERN1 4399/4885COMT 10/4885

“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.