Sugi Predict

Sugi Predict / Compounds / SCHEMBL3581240

SCHEMBL3581240

SCHEMBL3581240

COc1cc(-c2coc(-c3cccnc3C(F)(F)F)n2)cc([N+](=O)[O-])c1OC

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 3/20 0.40
▸ ALDH1A1 P00352 1/20 0.40
▸ LMNA P02545 1/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ POLB P06746 4/20 0.39
▸ TP53 P04637 3/20 0.39
▸ S1PR1 P21453 2/20 0.38
▸ GAA P10253 1/20 0.38
▸ HPGD P15428 1/20 0.38
▸ CTSB P07858 1/20 0.37
▸ TUBB4A P04350 1/20 0.37
▸ TUBB P07437 1/20 0.37
▸ TUBA3C P0DPH7 1/20 0.37
▸ TUBA1B P68363 1/20 0.37
▸ TUBA4A P68366 1/20 0.37
▸ TUBB4B P68371 1/20 0.37
▸ TUBB3 Q13509 1/20 0.37
▸ TUBB2A Q13885 1/20 0.37
▸ TUBB8 Q3ZCM7 1/20 0.37
▸ TUBA3E Q6PEY2 1/20 0.37

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
SCHEMBL1447237 0.84 ALDH1A1 (0.52) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL3590737 0.84 POLB (0.40) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL3590792 0.82 TUBB4A (0.39) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL4949287 0.82 POLB (0.41) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL3584042 0.82 DHODH (0.40) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL1446941 0.82 MAPT (0.39) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL3582569 0.81 POLB (0.39) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL3591585 0.80 POLB (0.42) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL3583790 0.79 ABCB1 (0.37) MAPTALDH1A1LMNASMN1; SMN2GAA
SCHEMBL3583793 0.79 ABCB1 (0.37) MAPTALDH1A1LMNASMN1; SMN2GAA

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 21 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-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 — — 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
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
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-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 MAPT 694/4885ALDH1A1 139/4885LMNA 3718/4885
US-20150072977-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 694/4885ALDH1A1 139/4885LMNA 3718/4885
US-20220388999-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 664/4885ALDH1A1 137/4885LMNA 3800/4885
US-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 MAPT 310/4885ALDH1A1 1070/4885LMNA 2903/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 MAPT 310/4885ALDH1A1 1070/4885LMNA 2903/4885
US-10336740-B2 Nitrocatechol derivatives as COMT inhibitors COMT, PNMT, OPRK1 MAPT 694/4885ALDH1A1 139/4885LMNA 3718/4885
US-20200102295-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 664/4885ALDH1A1 137/4885LMNA 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.