SCHEMBL3587932

SCHEMBL3587932

CCOC(=O)c1c(-c2cc(OC)c(OC)c([N+](=O)[O-])c2)coc1-c1cccnc1C(F)(F)F

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.38
MAPK1 P28482 2/20 0.38
NPC1 O15118 1/20 0.38
NFKB1 P19838 1/20 0.38
RAB9A P51151 1/20 0.38
NFKB2 Q00653 1/20 0.38
RELA Q04206 1/20 0.38
TDP2 O95551 3/20 0.36
ALDH1A1 P00352 3/20 0.35
ALOX5 P09917 2/20 0.35
LMNA P02545 2/20 0.34
NPSR1 Q6W5P4 2/20 0.34
TDP1 Q9NUW8 1/20 0.34
ABCB1 P08183 1/20 0.34
ABCC1 P33527 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
PPARD Q03181 1/20 0.34
ESR1 P03372 1/20 0.34
GAA P10253 1/20 0.34
HPGD P15428 1/20 0.34

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
SCHEMBL3583790 0.89 ABCB1 (0.37) MAPTALDH1A1LMNANPSR1ABCB1
SCHEMBL3583793 0.89 ABCB1 (0.37) MAPTALDH1A1LMNANPSR1ABCB1
SCHEMBL3585030 0.87 TDP2 (0.37) MAPTMAPK1NPC1NFKB1RAB9A
SCHEMBL1447175 0.83 ALDH1A1 (0.36) MAPTALDH1A1ALOX5LMNANPSR1
SCHEMBL3581240 0.76 MAPT (0.40) MAPTALDH1A1LMNASMN1; SMN2GAA
SCHEMBL3590964 0.76 ALOX5 (0.40) MAPTMAPK1NPC1NFKB1RAB9A
SCHEMBL3590792 0.75 TUBB4A (0.39) MAPTNPC1ALDH1A1LMNAABCB1
SCHEMBL1447237 0.75 ALDH1A1 (0.52) MAPTMAPK1NPC1RAB9AALDH1A1
SCHEMBL3876154 0.74 ALDH1A1 (0.41) MAPTMAPK1NPC1NFKB1RAB9A
SCHEMBL3583254 0.74 ALDH1A1 (0.39) MAPTNPC1RAB9AALDH1A1LMNA

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 10 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-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-102816157-A Nitrocatechol derivatives as COMT inhibitors BIAL PORTELA & CA SA 2012-12-12 CN disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
CN-101248064-A Nitrocatechol derivatives as COMT inhibitors PORTELA & CA SA (PT) 2008-08-20 CN disclosed
EP-1907382-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS Portela & C.A. S.A (PT) 2008-04-09 EP disclosed
WO-2007013830-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS PORTELA & CA. S.A. (PT) 2007-02-01 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 310/4885MAPK1 4111/4885NPC1 90/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 MAPT 310/4885MAPK1 4111/4885NPC1 90/4885

“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.