SCHEMBL1040538

SCHEMBL1040538

COc1ccc(-c2nc(C)n(CCC(C)(C)NCC(O)c3cc(O)cc4c3OCC(=O)N4)n2)cc1

nearest known ligand 0.67

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 18/20 0.67
ADRB1 P08588 17/20 0.67
CHRM2 P08172 1/20 0.65
HTR1A P08908 1/20 0.65
ADRA2A P08913 1/20 0.65
HTR2A P28223 1/20 0.65
SLC6A4 P31645 1/20 0.65
ADRA1A P35348 1/20 0.65
PTGS2 P35354 1/20 0.65
HTR2B P41595 1/20 0.65
SLC6A3 Q01959 1/20 0.65
PDE4D Q08499 1/20 0.65
KCNH2 Q12809 1/20 0.65

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
SCHEMBL1041706 0.93 ADRB2 (0.59) ADRB2ADRB1
Hydrochloric Acid SCHEMBL3048791 0.92 ADRB2 (0.60) ADRB2ADRB1
Bromide SCHEMBL3056354 0.92 ADRB2 (0.58) ADRB2ADRB1
SCHEMBL1041123 0.92 ADRB2 (0.65) ADRB2ADRB1CHRM2HTR1AADRA2A
SCHEMBL1041347 0.91 ADRB2 (0.64) ADRB2ADRB1
SCHEMBL524656 0.91 ADRB2 (0.64) ADRB2ADRB1
SCHEMBL1038740 0.91 ADRB2 (0.64) ADRB2ADRB1
Bromide SCHEMBL3058719 0.91 ADRB2 (0.64) ADRB2ADRB1CHRM2HTR1AADRA2A
Hydrochloric Acid SCHEMBL3045895 0.91 ADRB2 (0.66) ADRB2ADRB1CHRM2HTR1AADRA2A
Hydrochloric Acid SCHEMBL3983512 0.91 ADRB2 (0.63) ADRB2ADRB1

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-1853596-B1 NOVEL, LONG-ACTING BETAMIMETICS FOR TREATING RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2011-01-26 EP disclosed
EP-1853596-B1 NOVEL, LONG-ACTING BETAMIMETICS FOR TREATING RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2011-01-26 EP disclosed
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 US disclosed
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 US disclosed
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 US disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
EP-2057152-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION Boehringer Ingelheim International GmbH (DE) 2009-05-13 EP disclosed
EP-2051714-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES Boehringer Ingelheim International GmbH (DE) 2009-04-29 EP disclosed
US-7423036-B2 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-09 US disclosed
WO-2008017637-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-14 WO disclosed
WO-2008017637-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-14 WO disclosed
WO-2008017638-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-14 WO disclosed
WO-2008017638-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-14 WO disclosed
US-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-08-24 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 (3 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-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints ADRA1A, ADRA1D, ADRA2A ADRB2 7/4885ADRB1 6/4885CHRM2 13/4885
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES NDUFA1, NDUFA6, NDUFA3 ADRB2 142/4885ADRB1 165/4885CHRM2 106/4885
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION ADRB1, ADRA1A, ADRB2 ADRB2 3/4885ADRB1 1/4885CHRM2 12/4885

“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.