SCHEMBL3594871

SCHEMBL3594871

O=[N+]([O-])c1cc(-c2csc(-c3ccc(C(F)(F)F)nc3)n2)cc(O)c1O

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EIF4E P06730 15/20 0.46
THRB P10828 1/20 0.42
KDM4E B2RXH2 3/20 0.40
GAA P10253 3/20 0.40
MAPT P10636 3/20 0.40
MAPK1 P28482 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
MEN1 O00255 2/20 0.39
ALDH1A1 P00352 2/20 0.39
LMNA P02545 2/20 0.39
POLB P06746 2/20 0.39
PKM P14618 2/20 0.39
HPGD P15428 2/20 0.39
ALOX12 P18054 2/20 0.39
KMT2A Q03164 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
USP2 O75604 1/20 0.39
HSP90AA1 P07900 1/20 0.39
HSP90AB1 P08238 1/20 0.39
ALOX15 P16050 1/20 0.39

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
SCHEMBL3576471 0.82 EIF4E (0.46) EIF4ETHRBGFER
SCHEMBL3572824 0.81 EIF4E (0.48) EIF4ETHRBKDM4EGAAMAPT
SCHEMBL3585312 0.81 TTR (0.41) THRBKDM4EMAPTTDP1MEN1
SCHEMBL1447773 0.81 EIF4E (0.47) EIF4ETHRB
SCHEMBL3588539 0.80 TTR (0.41) MEN1KMT2A
SCHEMBL3588271 0.80 TTR (0.38) KDM4EMAPTMAPK1TDP1MEN1
SCHEMBL7371604 0.80 MAPT (0.62) KDM4EGAAMAPTMAPK1TDP1
SCHEMBL3580664 0.80 EIF4E (0.48) EIF4ETHRBKDM4EMAPTTDP1
SCHEMBL3580015 0.80 EIF4E (0.47) EIF4ETHRBKDM4EMAPTTDP1
SCHEMBL1447033 0.80 EIF4E (0.46) EIF4ETHRBKDM4EGAAMAPT

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 EIF4E 4154/4885THRB 3587/4885KDM4E 3648/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 EIF4E 4154/4885THRB 3587/4885KDM4E 3648/4885

“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.