SCHEMBL3581810

SCHEMBL3581810

Cc1cc(C(F)(F)F)c(-c2ncnc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)cn1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.38
KDM4E B2RXH2 2/20 0.38
TTR P02766 5/20 0.38
COMT P21964 3/20 0.36
GPR35 Q9HC97 5/20 0.35
ABCC3 O15438 1/20 0.35
ABCC4 O15439 1/20 0.35
NR1I2 O75469 1/20 0.35
ABCB11 O95342 1/20 0.35
NR3C1 P04150 1/20 0.35
PGR P06401 1/20 0.35
HTR1A P08908 1/20 0.35
ADORA3 P0DMS8 1/20 0.35
RARB P10826 1/20 0.35
SLC6A2 P23975 1/20 0.35
ADORA1 P30542 1/20 0.35
ADRA1A P35348 1/20 0.35
PTGS2 P35354 1/20 0.35
SLC6A3 Q01959 1/20 0.35
KCNH2 Q12809 1/20 0.35

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
SCHEMBL3586419 0.86 MAPT (0.39) MAPTKDM4ETTRCOMTGPR35
SCHEMBL3577373 0.84 COMT (0.38) MAPTKDM4ETTRCOMTGPR35
SCHEMBL3939794 0.84 TTR (0.39) MAPTKDM4ETTRCOMTGPR35
SCHEMBL1448199 0.84 COMT (0.38) MAPTKDM4ETTRCOMTGPR35
SCHEMBL3596419 0.84 COMT (0.47) MAPTKDM4ETTRCOMTHPGD
SCHEMBL3589662 0.84 COMT (0.52) MAPTKDM4ETTRCOMTRARB
SCHEMBL3583841 0.83 MAPT (0.39) MAPTKDM4ETTRCOMTGPR35
SCHEMBL3590791 0.81 TTR (0.40) MAPTKDM4ETTRCOMTGPR35
SCHEMBL3588239 0.80 CRHBP (0.40) MAPTKDM4ETTRCOMTGPR35
SCHEMBL3586941 0.80 EIF4E (0.42) MAPTKDM4EMAOAMAOB

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 MAPT 310/4885KDM4E 3648/4885TTR 2094/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 MAPT 310/4885KDM4E 3648/4885TTR 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.