SCHEMBL1448004

SCHEMBL1448004

O=[N+]([O-])c1cc(-c2cncn2-c2cnccc2C(F)(F)F)cc(O)c1O

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 4/20 0.37
CRHBP P24387 1/20 0.37
CRHR2 Q13324 1/20 0.37
POLB P06746 2/20 0.35
FTO Q9C0B1 1/20 0.34
KDM4E B2RXH2 4/20 0.33
ALDH1A1 P00352 4/20 0.33
MAPT P10636 4/20 0.33
MEN1 O00255 3/20 0.33
RECQL P46063 3/20 0.33
KMT2A Q03164 3/20 0.33
TDP1 Q9NUW8 3/20 0.33
CYP2C9 P11712 2/20 0.33
HPGD P15428 2/20 0.33
MAPK1 P28482 2/20 0.33
PMP22 Q01453 2/20 0.33
HIF1A Q16665 2/20 0.33
HSD17B10 Q99714 2/20 0.33
GPR35 Q9HC97 2/20 0.33
LMNA P02545 2/20 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
SCHEMBL2689925 0.84 TTR (0.35) TTRCRHBPCRHR2POLBKDM4E
SCHEMBL3588095 0.84 TTR (0.37) TTRCRHBPCRHR2POLBFTO
SCHEMBL3584632 0.82 MAPT (0.39) TTRCRHBPCRHR2POLBFTO
SCHEMBL3589530 0.80 ALDH1A1 (0.36) TTRCRHBPCRHR2POLBKDM4E
SCHEMBL1447384 0.79 TTR (0.35) TTRCRHBPCRHR2KDM4EALDH1A1
SCHEMBL3581940 0.78 MAPT (0.44) TTRCRHBPCRHR2POLBFTO
SCHEMBL3580174 0.78 TTR (0.38) TTRCRHBPCRHR2POLBKDM4E
SCHEMBL3584380 0.78 TTR (0.38) TTRCRHBPCRHR2FTOKDM4E
SCHEMBL1447221 0.78 COMT (0.37) TTRCRHBPCRHR2POLBKDM4E
SCHEMBL3594796 0.78 TTR (0.44) TTRCRHBPCRHR2POLBKDM4E

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-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
EP-1907382-B1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL PORTELA & CA SA (PT) 2015-05-27 EP 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
EP-2301934-A1 Nitrocatechol derivatives as COMT inhibitors BIAL - Portela & Ca., S.A. (PT) 2011-03-30 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 (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 2094/4885CRHBP 2476/4885CRHR2 1136/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 TTR 2094/4885CRHBP 2476/4885CRHR2 1136/4885

“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.