SCHEMBL631652

SCHEMBL631652

COC(=O)C=Cc1c(C(C)=O)cc(OCc2ccccc2)cc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 2/20 0.48
▸ KMT2A Q03164 2/20 0.48
▸ BACE1 P56817 2/20 0.47
▸ RAB9A P51151 2/20 0.46
▸ NPC1 O15118 1/20 0.46
▸ SMN1; SMN2 Q16637 1/20 0.46
▸ MAPT P10636 2/20 0.46
▸ MAOB P27338 3/20 0.45
▸ POLB P06746 1/20 0.43
▸ CTSV O60911 2/20 0.43
▸ CTSL P07711 2/20 0.43
▸ MAOA P21397 1/20 0.43
▸ GSK3B P49841 1/20 0.42
▸ EGFR P00533 1/20 0.42
▸ ERBB2 P04626 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
SCHEMBL3767882 1.00 MEN1 (0.48) MEN1KMT2ABACE1RAB9ANPC1
SCHEMBL561090 0.79 MAOB (0.56) MEN1KMT2ABACE1SMN1; SMN2MAPT
SCHEMBL27648039 0.76 MAOB (0.46) MEN1KMT2ABACE1MAPTMAOB
SCHEMBL631331 0.73 MAOB (0.45) MEN1KMT2ASMN1; SMN2MAPTMAOB
SCHEMBL29264942 0.73 ALDH1A1 (0.53) MEN1KMT2ABACE1RAB9ANPC1
SCHEMBL28521196 0.73 ALDH1A1 (0.53) MEN1KMT2ABACE1RAB9ANPC1
SCHEMBL6361504 0.72 MEN1 (0.56) MEN1KMT2ABACE1RAB9ANPC1
SCHEMBL12763816 0.72 MEN1 (0.56) MEN1KMT2ABACE1MAPTMAOB
SCHEMBL20943909 0.71 MAOB (0.54) MEN1KMT2ARAB9ANPC1SMN1; SMN2
SCHEMBL22015859 0.71 HDAC8 (0.62) BACE1MAPTMAOBPOLBGSK3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1794154-B1 HETEROARYL COMPOUNDS FOR USE AS BETAMIMETICS IN THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2013-02-27 — — EP disclosed
EP-1901776-B1 NOVEL MEDICINAL COMBINATIONS WHICH ARE USED FOR TREATING RESPIRATORY TRACT DISEASES AND CONTAIN BETA-2 LONG-ACTING AGONISTS AND AT LEAST ONE OTHER TYPE OF ACTIVE SUBSTANCE BOEHRINGER INGELHEIM INT (DE) 2012-02-22 — — EP disclosed
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-25 — — US disclosed
US-7632834-B2 Long acting beta-2-agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-15 — — US disclosed
EP-1986644-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES Boehringer Ingelheim International GmbH (DE) 2008-11-05 — — EP disclosed
US-7429583-B2 Betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-30 — — US disclosed
US-20080194550-A1 LONG ACTING BETA-2-AGONISTS AND THEIR USE AS MEDICAMENTS BOUYSSOU THIERRY 2008-08-14 — — US disclosed
US-7375104-B2 Long acting beta-2-agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-20 — — US disclosed
EP-1911749-A1 New long-working Beta-2 agonists and their use as medicine Boehringer Ingelheim International GmbH (DE) 2008-04-16 — — EP disclosed
EP-1901776-A1 NOVEL MEDICINAL COMBINATIONS WHICH ARE USED FOR TREATING RESPIRATORY TRACT DISEASES AND CONTAIN BETA-2 LONG-ACTING AGONISTS AND AT LEAST ONE OTHER TYPE OF ACTIVE SUBSTANCE Boehringer Ingelheim International GmbH (DE) 2008-03-26 — — EP disclosed
US-20070037781-A1 Novel combinations of medicaments for the treatment of respiratory diseases containing long-acting beta-agonists and at least one additional active ingredient BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-02-15 — — US disclosed
WO-2007003554-A1 NOVEL MEDICINAL COMBINATIONS WHICH ARE USED FOR TREATING RESPIRATORY TRACT DISEASES AND CONTAIN BETA-2 LONG-ACTING AGONISTS AND AT LEAST ONE OTHER TYPE OF ACTIVE SUBSTANCE. BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-01-11 — — WO disclosed
US-7160882-B2 Long acting β-2-agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-01-09 — — US disclosed
EP-1711480-A1 NOVEL LONG-WORKING BETA-2-AGONISTS AND USE THEREOF AS MEDICAMENTS Boehringer Ingelheim International GmbH (DE) 2006-10-18 — — EP disclosed
WO-2006032627-A1 HETEROARYL COMPOUNDS FOR USE AS BETAMIMETICS IN THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-30 — — WO disclosed
US-20060063817-A1 New betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-23 — — US disclosed
US-20050277632-A1 Beta agonists for the treatment of respiratory diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-12-15 — — US disclosed
WO-2005110990-A1 HYDROXY-SUBSTITUTED BENZO-CONDENSED HETEROCYCLES FOR USE AS BETA AGONISTS IN THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-11-24 — — WO disclosed
US-20050227975-A1 New long acting beta-2-agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-13 — — US disclosed
WO-2005070908-A1 NOVEL LONG-WORKING BETA-2-AGONISTS AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-08-04 — — 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-20050227975-A1 New long acting beta-2-agonists and their use as medicaments ADRB2, ADRA2A, ADRB1 MEN1 3832/4885KMT2A 3817/4885BACE1 1188/4885
US-20060063817-A1 New betamimetics for the treatment of respiratory complaints CHRM1, ADRB1, ADRA1B MEN1 944/4885KMT2A 3124/4885BACE1 647/4885
US-20070037781-A1 Novel combinations of medicaments for the treatment of respiratory diseases containing long-acting beta-agonists and at least one additional active ingredient ADRB2, ADRA2A, ADRB1 MEN1 2697/4885KMT2A 4328/4885BACE1 965/4885
US-20050277632-A1 Beta agonists for the treatment of respiratory diseases ADRB1, ADRB2, ADRA1B MEN1 2230/4885KMT2A 4564/4885BACE1 1381/4885
US-20080194550-A1 LONG ACTING BETA-2-AGONISTS AND THEIR USE AS MEDICAMENTS ADRB2, ADRB1, CHRM1 MEN1 2029/4885KMT2A 4380/4885BACE1 1623/4885
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES CHRM1, CHRM2, MTNR1B MEN1 915/4885KMT2A 3738/4885BACE1 1348/4885

“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.

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