Sugi Predict

Sugi Predict / Compounds / SCHEMBL2884596

SCHEMBL2884596

SCHEMBL2884596

O=C(O)Cc1c[nH]c2cccc([N+](=O)[O-])c12

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.62
▸ KDM4E B2RXH2 3/20 0.62
▸ KMT2A Q03164 3/20 0.62
▸ GAA P10253 2/20 0.62
▸ MEN1 O00255 2/20 0.62
▸ MAPT P10636 2/20 0.62
▸ POLB P06746 1/20 0.62
▸ THRB P10828 1/20 0.62
▸ DNMT1 P26358 1/20 0.62
▸ RECQL P46063 1/20 0.62
▸ CASP6 P55212 1/20 0.62
▸ MCL1 Q07820 1/20 0.62
▸ TDP1 Q9NUW8 1/20 0.62
▸ L3MBTL1 Q9Y468 1/20 0.62
▸ CDK2 P24941 3/20 0.52
▸ LMNA P02545 2/20 0.49
▸ HTT P42858 1/20 0.49
▸ NPC1 O15118 2/20 0.48
▸ RAB9A P51151 2/20 0.48
▸ BACE1 P56817 1/20 0.48

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
SCHEMBL20119875 0.90 KDM4E (0.58) ALDH1A1KDM4EKMT2AGAAMEN1
SCHEMBL261971 0.89 ALDH1A1 (0.55) ALDH1A1KDM4EKMT2AGAAMEN1
SCHEMBL12627953 0.84 NPC1 (0.53) ALDH1A1KDM4EKMT2AGAAMEN1
SCHEMBL261412 0.82 PKM (0.61) ALDH1A1KDM4EKMT2AGAAMEN1
SCHEMBL20120119 0.81 SMN1; SMN2 (0.59) ALDH1A1KDM4EKMT2AGAAMEN1
SCHEMBL28770654 0.81 CDK2 (0.46) ALDH1A1KDM4EKMT2AMEN1MAPT
SCHEMBL30156847 0.80 KMT2A (0.60) ALDH1A1KDM4EKMT2AMEN1MAPT
SCHEMBL16029611 0.80 KMT2A (0.60) ALDH1A1KDM4EKMT2AMEN1MAPT
SCHEMBL16028654 0.80 KMT2A (0.60) ALDH1A1KDM4EKMT2AMEN1MAPT
SCHEMBL5279332 0.80 KMT2A (0.60) ALDH1A1KDM4EKMT2AMEN1MAPT

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 19 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11078467-B2 Highly active self-sufficient nitration biocatalysts UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2021-08-03 — — US disclosed
US-11078467-B2 Highly active self-sufficient nitration biocatalysts UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2021-08-03 — — US disclosed
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2019-09-26 — — US disclosed
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2019-09-26 — — US disclosed
WO-2018081456-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2018-05-03 — — WO disclosed
EP-1951042-B1 SPIROLACTAM TRICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2012-10-10 — — EP disclosed
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-24 — — US disclosed
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-03 — — US disclosed
US-7696192-B2 Tricyclic anilide spirolactam CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-04-13 — — US disclosed
EP-1793827-B1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2010-04-07 — — EP disclosed
EP-2166842-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS Merck Sharp & Dohme Corp. (US) 2010-03-31 — — EP disclosed
EP-1793827-A4 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2009-07-29 — — EP disclosed
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-04-23 — — US disclosed
WO-2008153852-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-12-18 — — WO disclosed
US-20080214511-A1 Tricyclic Anilide Spirolactam Cgrp Receptor Antagonists MERCK & CO., INC. (US) 2008-09-04 — — US disclosed
EP-1951042-A2 SPIROLACTAM TRICYCLIC CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2008-08-06 — — EP disclosed
EP-1793827-A2 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-06-13 — — EP disclosed
WO-2007061692-A2 SPIROLACTAM TRICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-05-31 — — WO disclosed
WO-2006031491-A2 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-03-23 — — 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 (6 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-20080214511-A1 Tricyclic Anilide Spirolactam Cgrp Receptor Antagonists BDKRB1, CALCRL, BDKRB2 ALDH1A1 1122/4885KDM4E 3988/4885KMT2A 2891/4885
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 ALDH1A1 1122/4885KDM4E 3988/4885KMT2A 2891/4885
US-11078467-B2 Highly active self-sufficient nitration biocatalysts POR, CYP4F3, CBR3 ALDH1A1 1592/4885KDM4E 2974/4885KMT2A 3004/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 ALDH1A1 1622/4885KDM4E 3595/4885KMT2A 3963/4885
US-20090105219-A1 Spirolactam Tricyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 ALDH1A1 962/4885KDM4E 4472/4885KMT2A 4206/4885
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS POR, CYP4F3, CBR3 ALDH1A1 1592/4885KDM4E 2974/4885KMT2A 3004/4885

“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.