SCHEMBL3585580

SCHEMBL3585580

O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1C(F)(F)F

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 7/20 0.62
KDM4E B2RXH2 4/20 0.62
MEN1 O00255 4/20 0.62
MAPT P10636 4/20 0.62
KMT2A Q03164 4/20 0.62
ALDH1A1 P00352 4/20 0.62
LMNA P02545 3/20 0.62
TDP1 Q9NUW8 3/20 0.62
GPR35 Q9HC97 2/20 0.62
THRB P10828 2/20 0.62
RECQL P46063 2/20 0.62
BLM P54132 2/20 0.62
CYP2C9 P11712 2/20 0.62
HIF1A Q16665 2/20 0.62
HSD17B10 Q99714 2/20 0.62
GMNN O75496 1/20 0.62
TP53 P04637 1/20 0.62
CYP3A4 P08684 1/20 0.62
HPGD P15428 1/20 0.62
TSHR P16473 1/20 0.62

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
SCHEMBL3584563 0.86 TTR (0.53) TTRKDM4EMEN1MAPTKMT2A
SCHEMBL3579981 0.84 TTR (0.70) TTRKDM4EMEN1MAPTKMT2A
SCHEMBL7370239 0.81 TTR (0.72) TTRKDM4EMEN1MAPTKMT2A
SCHEMBL6036458 0.77 TTR (1.00) TTRKDM4EMEN1MAPTKMT2A
SCHEMBL29551547 0.77 TTR (1.00) TTRKDM4EMEN1MAPTKMT2A
SCHEMBL3582701 0.77 TTR (0.58) TTRKDM4EMEN1MAPTKMT2A
SCHEMBL1446699 0.76 TTR (0.61) TTRKDM4EMEN1MAPTKMT2A
SCHEMBL3576828 0.76 FTO (0.65) KDM4EMEN1MAPTKMT2AALDH1A1
SCHEMBL3576831 0.76 FTO (0.65) KDM4EMEN1MAPTKMT2AALDH1A1
SCHEMBL24109089 0.75 P2RX1 (0.39) KDM4EMEN1MAPTKMT2AALDH1A1

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 11 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
CN-102816157-B As the Nitrocatechol derivatives of COMT inhibitor BIAL - PORTELA & CA., S.A. (PT) 2016-05-18 CN disclosed
EP-2027091-B1 NEW PHARMACEUTICAL COMPOUNDS BIAL PORTELA & CA SA (PT) 2016-01-06 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
CN-101454285-B Oxadiazole derivatives as comt inhibitors PORTELA & CA SA 2012-06-27 CN disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
CN-101454285-A Oxadiazole derivatives as comt inhibitors PORTELA & CA SA (PT) 2009-06-10 CN 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 2094/4885KDM4E 3648/4885MEN1 3595/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 TTR 2094/4885KDM4E 3648/4885MEN1 3595/4885

“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.