Sugi Predict

Sugi Predict / Compounds / SCHEMBL3602487

SCHEMBL3602487

SCHEMBL3602487

O=[N+]([O-])c1ccccc1CNC1CCN(Cc2ccccc2)CC1

nearest known ligand 0.73

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 2/20 0.73
▸ ACHE P22303 13/20 0.69
▸ BACE1 P56817 12/20 0.69
▸ BCHE P06276 10/20 0.69
▸ MAPK1 P28482 2/20 0.67
▸ MEN1 O00255 3/20 0.61
▸ KMT2A Q03164 3/20 0.61
▸ KDM4E B2RXH2 1/20 0.61
▸ ALDH1A1 P00352 1/20 0.61
▸ POLB P06746 1/20 0.60
▸ MAPT P10636 1/20 0.57
▸ PKM P14618 1/20 0.57
▸ RAB9A P51151 1/20 0.57

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
Hydrochloric Acid SCHEMBL11098239 0.99 SIGMAR1 (0.72) SIGMAR1ACHEBACE1BCHEMAPK1
SCHEMBL4046483 0.89 SIGMAR1 (0.69) SIGMAR1ACHEBACE1BCHEMAPK1
Hydrochloric Acid SCHEMBL5188069 0.88 SIGMAR1 (0.67) SIGMAR1ACHEBACE1BCHEMAPK1
SCHEMBL3608857 0.87 ACHE (0.67) SIGMAR1ACHEBACE1BCHEMAPK1
SCHEMBL2315613 0.85 SIGMAR1 (1.00) SIGMAR1MAPK1ALDH1A1
SCHEMBL5093064 0.84 KMT2A (0.63) SIGMAR1ACHEBACE1BCHEMAPK1
SCHEMBL15006949 0.84 ACHE (0.64) SIGMAR1ACHEBACE1BCHEMAPK1
SCHEMBL27750794 0.82 ALDH1A1 (0.60) SIGMAR1ACHEBACE1BCHEMAPK1
SCHEMBL3962557 0.81 SIGMAR1 (0.59) SIGMAR1ACHEBACE1BCHEMAPK1
SCHEMBL2101463 0.81 ALDH1A1 (0.70) SIGMAR1ACHEBACE1BCHEMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2788333-B1 1,2,4-TRIAZOLES AS ALLOSTERIC MODULATORS OF MGLU5 RECEPTOR ACTIVITY FOR THE TREATMENT OF SCHIZOPHRENIA OF DEMENTIA BOEHRINGER INGELHEIM INT (DE) 2016-03-23 — — EP disclosed
EP-2788333-A1 1,2,4 -TRIAZOLES AS ALLOSTERIC MODULATORS OF MGLU5 RECEPTOR ACTIVITY FOR THE TREATMENT OF SCHIZOPHRENIA OF DEMENTIA Boehringer Ingelheim International GmbH (DE) 2014-10-15 — — EP disclosed
US-8642774-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-02-04 — — US disclosed
US-8642774-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-02-04 — — US disclosed
EP-1912653-B1 HETEROCYCLIC BENZODIAZEPINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-01-01 — — EP disclosed
WO-2013083741-A1 1,2,4 -TRIAZOLES AS ALLOSTERIC MODULATORS OF MGLU5 RECEPTOR ACTIVITY FOR THE TREATMENT OF SCHIZOPHRENIA OF DEMENTIA BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-13 — — WO disclosed
US-20130150341-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-13 — — US disclosed
US-20130150341-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-13 — — US disclosed
US-8039460-B2 CGRP (Calcitonin Gene-Related Peptide); migraine and cluster headache; compounds based on 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine or 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine MERCK SHARP & DOHME CORP. (US) 2011-10-18 — — US disclosed
US-7994325-B2 ligands for Calcitonin gene related peptide; azepinone ligands; migranes; N-[5-(2,3-Difluorophenyl)-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide MERCK SHARP & DOHME CORP. (US) 2011-08-09 — — US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 — — US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 — — US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 — — US disclosed
US-7205292-B2 Piperidines containing a lactam ring and a quinolinone, benzimidazolone, quinazolinone or benzodiazepinone group, e.g. N-[3R,7R)-1-(Cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3 (2H-yl)piperidine-1-carboxamide; treating headaches, migraine headaches and cluster headaches MERCK & CO., INC. (US) 2007-04-17 — — US disclosed
US-7196079-B2 Benzodiazepine CGRP receptor antagonists MERCK & CO, INC. (US) 2007-03-27 — — US disclosed
CN-1917921-A Calcitonin gene related peptide receptor antagonists BRISTOL MYERS SQUIBB CO (US) 2007-02-21 — — CN disclosed
WO-2007016087-A2 HETEROCYCLIC BENZODIAZEPINE CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-02-08 — — WO disclosed
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 — — EP disclosed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 — — WO disclosed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 — — US 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-20130150341-A1 NOVEL COMPOUNDS GRM5, GRM1, GRIK5 SIGMAR1 148/4885ACHE 243/4885BACE1 233/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR SIGMAR1 997/4885ACHE 1094/4885BACE1 370/4885

“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.