SCHEMBL3589326

SCHEMBL3589326

Cc1cc(C(F)(F)F)c(-c2nnc(-c3cc(O)c(O)c([N+](=O)[O-])c3)o2)c(-c2ccccc2)n1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.41
CRHR2 Q13324 1/20 0.41
THRB P10828 2/20 0.41
POLB P06746 2/20 0.40
HTT P42858 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
KMT2A Q03164 3/20 0.39
MEN1 O00255 2/20 0.39
COMT P21964 1/20 0.39
MAPT P10636 4/20 0.37
NPC1 O15118 4/20 0.37
RAB9A P51151 4/20 0.37
ALDH1A1 P00352 3/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
ATR Q13535 2/20 0.37
ABCC1 P33527 1/20 0.36
ABCG2 Q9UNQ0 1/20 0.36
CASP3 P42574 1/20 0.36
SENP7 Q9BQF6 1/20 0.36
LMNA P02545 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
SCHEMBL3584383 0.88 COMT (0.50) CRHBPCRHR2COMTMAPTNPC1
SCHEMBL3590661 0.88 COMT (0.41) CRHBPCRHR2THRBPOLBHTT
SCHEMBL3579401 0.86 CRHBP (0.40) CRHBPCRHR2THRBHTTKMT2A
SCHEMBL3594046 0.86 COMT (0.46) CRHBPCRHR2COMTMAPTNPC1
SCHEMBL1447021 0.85 THRB (0.41) CRHBPCRHR2THRBPOLBHTT
SCHEMBL3588597 0.84 CRHBP (0.40) CRHBPCRHR2THRBKMT2AMEN1
SCHEMBL3589572 0.84 MEN1 (0.42) CRHBPCRHR2KMT2AMEN1COMT
SCHEMBL3589859 0.84 CRHBP (0.40) CRHBPCRHR2KMT2AMEN1COMT
SCHEMBL3584295 0.84 CRHBP (0.42) CRHBPCRHR2THRBHTTKMT2A
SCHEMBL3588500 0.83 CRHBP (0.39) CRHBPCRHR2THRBKMT2AMEN1

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 CRHBP 2476/4885CRHR2 1136/4885THRB 3587/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 CRHBP 2476/4885CRHR2 1136/4885THRB 3587/4885

“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.