Sugi Predict

Sugi Predict / Compounds / SCHEMBL1447237

SCHEMBL1447237

SCHEMBL1447237

COc1cc(-c2nnc(-c3cccnc3C(F)(F)F)o2)cc([N+](=O)[O-])c1OC

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.52
▸ SMN1; SMN2 Q16637 5/20 0.52
▸ LMNA P02545 1/20 0.52
▸ MAPT P10636 1/20 0.52
▸ RAB9A P51151 2/20 0.46
▸ NPC1 O15118 1/20 0.46
▸ CASP3 P42574 1/20 0.46
▸ SENP7 Q9BQF6 1/20 0.46
▸ MAPK1 P28482 2/20 0.46
▸ POLB P06746 1/20 0.46
▸ HTT P42858 1/20 0.46
▸ NPSR1 Q6W5P4 1/20 0.45
▸ HPGD P15428 6/20 0.45
▸ KDM4E B2RXH2 5/20 0.45
▸ L3MBTL1 Q9Y468 1/20 0.44
▸ GAA P10253 3/20 0.43
▸ HSD17B10 Q99714 2/20 0.43
▸ USP2 O75604 1/20 0.43
▸ MEN1 O00255 1/20 0.42
▸ KMT2A Q03164 1/20 0.42

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
SCHEMBL3581240 0.84 MAPT (0.40) ALDH1A1SMN1; SMN2LMNAMAPTPOLB
SCHEMBL3583254 0.82 ALDH1A1 (0.39) ALDH1A1SMN1; SMN2LMNAMAPTRAB9A
SCHEMBL3583897 0.81 MEN1 (0.41) ALDH1A1SMN1; SMN2LMNAMAPTRAB9A
SCHEMBL3590792 0.81 TUBB4A (0.39) ALDH1A1SMN1; SMN2LMNAMAPTNPC1
SCHEMBL4949287 0.81 POLB (0.41) ALDH1A1SMN1; SMN2LMNAMAPTNPC1
SCHEMBL1447064 0.81 ALDH1A1 (0.50) ALDH1A1SMN1; SMN2LMNAMAPTRAB9A
SCHEMBL3591585 0.80 POLB (0.42) ALDH1A1SMN1; SMN2LMNAMAPTPOLB
SCHEMBL3590737 0.80 POLB (0.40) ALDH1A1SMN1; SMN2LMNAMAPTNPC1
SCHEMBL3582569 0.80 POLB (0.39) ALDH1A1SMN1; SMN2LMNAMAPTNPC1
SCHEMBL28776332 0.80 POLB (0.41) ALDH1A1SMN1; SMN2LMNAMAPTPOLB

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 24 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220388999-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL PORTELA & CA SA (PT) 2022-12-08 — — US disclosed
US-20200102295-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL - PORTELA & CA, S.A. (PT) 2020-04-02 — — US disclosed
US-10336740-B2 Nitrocatechol derivatives as COMT inhibitors BIAL—PORTELA & CA, S.A. (PT) 2019-07-02 — — US disclosed
US-20170362213-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS PORTELA & COMPANHIA, S.A. (PT) 2017-12-21 — — US disclosed
US-9550759-B2 Nitrocatechol derivatives as COMT inhibitors BIAL—PORTELA & CA, S.A. (PT) 2017-01-24 — — US disclosed
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
EP-1907382-B1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL PORTELA & CA SA (PT) 2015-05-27 — — EP disclosed
US-20150072977-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL - PORTELA & CA, S.A. (PT) 2015-03-12 — — US disclosed
US-8907099-B2 Nitrocatechol derivatives as COMT inhibitors BIAL-PORTELA & CA, S.A. (PT) 2014-12-09 — — US disclosed
CN-101454285-B Oxadiazole derivatives as comt inhibitors PORTELA & CA SA 2012-06-27 — — CN disclosed
US-8168793-B2 Nitrocatechol derivatives as COMT inhibitors PORTELA & CA., S.A. (PT) 2012-05-01 — — US disclosed
EP-2301934-A1 Nitrocatechol derivatives as COMT inhibitors BIAL - Portela & Ca., S.A. (PT) 2011-03-30 — — EP 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
US-20090054437-A1 Nitrocatechol Derivatives as Comt Inhibitors PORTELA & CA., S.A. (PT) 2009-02-26 — — US disclosed
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 — — EP disclosed
EP-1907382-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS Portela & C.A. S.A (PT) 2008-04-09 — — EP disclosed
WO-2007117165-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2007-10-18 — — WO 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 (7 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-20170362213-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 ALDH1A1 139/4885SMN1; SMN2 202/4885LMNA 3718/4885
US-20150072977-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 ALDH1A1 139/4885SMN1; SMN2 202/4885LMNA 3718/4885
US-20220388999-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 ALDH1A1 137/4885SMN1; SMN2 216/4885LMNA 3800/4885
US-20090054437-A1 Nitrocatechol Derivatives as Comt Inhibitors COMT, PNMT, OPRK1 ALDH1A1 139/4885SMN1; SMN2 202/4885LMNA 3718/4885
US-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 ALDH1A1 1070/4885SMN1; SMN2 46/4885LMNA 2903/4885
US-10336740-B2 Nitrocatechol derivatives as COMT inhibitors COMT, PNMT, OPRK1 ALDH1A1 139/4885SMN1; SMN2 202/4885LMNA 3718/4885
US-20200102295-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 ALDH1A1 137/4885SMN1; SMN2 216/4885LMNA 3800/4885

“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.