SCHEMBL3587928

SCHEMBL3587928

O=[N+]([O-])c1cc(-c2ncnc(-c3ccc(C(F)(F)F)nc3)n2)cc(O)c1O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 5/20 0.43
CA12 O43570 2/20 0.39
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
CA9 Q16790 2/20 0.39
CRHBP P24387 1/20 0.38
CRHR2 Q13324 1/20 0.38
COMT P21964 1/20 0.38
MEN1 O00255 3/20 0.37
KMT2A Q03164 3/20 0.37
KDM4E B2RXH2 2/20 0.37
ALDH1A1 P00352 2/20 0.37
MAPT P10636 2/20 0.37
CYP2C9 P11712 2/20 0.37
HPGD P15428 2/20 0.37
MAPK1 P28482 2/20 0.37
RECQL P46063 2/20 0.37
PMP22 Q01453 2/20 0.37
HIF1A Q16665 2/20 0.37
HSD17B10 Q99714 2/20 0.37

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
SCHEMBL3585312 0.87 TTR (0.41) TTRCA12CA1CA2CA9
SCHEMBL3587756 0.84 COMT (0.49) TTRCOMTMAPTRAB9ANPC1
SCHEMBL3593513 0.84 COMT (0.47) TTRCOMTMAPTRAB9ANPC1
SCHEMBL3588539 0.84 TTR (0.41) TTRCA12CA1CA2CA9
SCHEMBL3590791 0.83 TTR (0.40) TTRCA12CA1CA2CA9
SCHEMBL3590761 0.81 CRHBP (0.49) TTRCRHBPCRHR2MAPTGPR35
SCHEMBL3583437 0.81 TTR (0.45) TTRCRHBPCRHR2COMTMEN1
SCHEMBL1446839 0.81 TTR (0.40) TTRCA12CA1CA2CA9
SCHEMBL3939794 0.80 TTR (0.39) TTRCRHBPCRHR2COMTMEN1
SCHEMBL3587362 0.80 TTR (0.40) TTRCA12CA1CA2CA9

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 2094/4885CA12 2613/4885CA1 3602/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 TTR 2094/4885CA12 2613/4885CA1 3602/4885

“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.