SCHEMBL1856347

SCHEMBL1856347

COc1ccc([N+](=O)[O-])c(CN)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.48
MAPK1 P28482 2/20 0.48
MAPT P10636 4/20 0.46
LMNA P02545 1/20 0.46
SMN1; SMN2 Q16637 3/20 0.46
NPC1 O15118 2/20 0.45
RAB9A P51151 2/20 0.45
HTT P42858 1/20 0.44
ADRA1A P35348 1/20 0.44
TAAR1 Q96RJ0 1/20 0.44
KMT2A Q03164 4/20 0.43
BACE1 P56817 1/20 0.43
MEN1 O00255 3/20 0.43
HTR2B P41595 1/20 0.43
TXNRD1 Q16881 1/20 0.43
KDM4E B2RXH2 1/20 0.43
G6PD P11413 1/20 0.43
PKM P14618 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
RXFP1 Q9HBX9 1/20 0.43

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
SCHEMBL2259328 0.87 TAAR1 (0.57) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL430628 0.87 ALDH1A1 (0.51) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL3105068 0.86 SMN1; SMN2 (0.51) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL5051522 0.86 ALDH1A1 (0.50) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL30293228 0.83 ALDH1A1 (0.48) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL5050095 0.83 ALDH1A1 (0.48) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL8437108 0.83 ALDH1A1 (0.51) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL1289600 0.83 ALDH1A1 (0.49) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL21315650 0.82 SMN1; SMN2 (0.42) ALDH1A1MAPK1MAPTLMNASMN1; SMN2
SCHEMBL19783577 0.82 ALDH1A1 (0.51) ALDH1A1MAPK1LMNASMN1; SMN2NPC1

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 16 patents. 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
US-7939658-B2 Enantiomeric pure beta agonists, manufacturing and use as a medicaments thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-10 US disclosed
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-25 US disclosed
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-10 US disclosed
US-7534789-B2 Enantiomeric pure β agonists, manufacturing and use as a medicament thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-19 US disclosed
EP-1996581-A1 NOVEL ENANTIOMERICALLY PURE BETA-AGONISTS, METHOD FOR THEIR PRODUCTION AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-12-03 EP 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
WO-2007104772-A9 NOVEL ENANTIOMERICALLY PURE BETA-AGONISTS, METHOD FOR THEIR PRODUCTION AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2007-11-22 WO disclosed
US-20070249595-A1 Novel Enantiomeric Pure Beta Agonists, Manufacturing and Use as a Medicament Thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-10-25 US disclosed
WO-2007104772-A1 NOVEL ENANTIOMERICALLY PURE BETA-AGONISTS, METHOD FOR THEIR PRODUCTION AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-09-20 WO disclosed
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-30 US disclosed
WO-2007093608-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-08-23 WO disclosed
EP-1794154-A1 HETEROARYL COMPOUNDS FOR USE AS BETAMIMETICS IN THE TREATMENT OF RESPIRATORY DISEASES Boehringer Ingelheim International GmbH (DE) 2007-06-13 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 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-20060063817-A1 New betamimetics for the treatment of respiratory complaints CHRM1, ADRB1, ADRA1B ALDH1A1 1726/4885MAPK1 3579/4885MAPT 4288/4885
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF ADRB1, ADRB2, ADRA1B ALDH1A1 2339/4885MAPK1 2464/4885MAPT 3907/4885
US-20070249595-A1 Novel Enantiomeric Pure Beta Agonists, Manufacturing and Use as a Medicament Thereof ADRB1, ADRA1B, ADRA2B ALDH1A1 2222/4885MAPK1 2329/4885MAPT 4006/4885
US-20070203125-A1 Medicament Combinations for the Treatment of Respiratory Diseases CHRM1, CHRM2, MTNR1B ALDH1A1 993/4885MAPK1 3939/4885MAPT 4142/4885
US-20100297028-A1 MEDICAMENT COMBINATIONS FOR THE TREATMENT OF RESPIRATORY DISEASES CHRM1, CHRM2, MTNR1B ALDH1A1 993/4885MAPK1 3939/4885MAPT 4142/4885

“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.