SCHEMBL2829164

SCHEMBL2829164

O=C(OCC(=CO)c1ccccc1)C(O)(c1cccs1)c1cccs1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 17/20 0.41
CHRM2 P08172 15/20 0.41
CHRM1 P11229 13/20 0.41
HPGD P15428 2/20 0.41
LMNA P02545 2/20 0.41
ALDH1A1 P00352 1/20 0.41
NFKB1 P19838 1/20 0.41
NFKB2 Q00653 1/20 0.41
RELA Q04206 1/20 0.41
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
CHRM4 P08173 3/20 0.39
CHRM5 P08912 3/20 0.39
ADRA1A P35348 3/20 0.39
HRH1 P35367 3/20 0.39
OPRK1 P41145 3/20 0.39
KCNH2 Q12809 3/20 0.39
ADRA2A P08913 2/20 0.39
ADRA2C P18825 2/20 0.39
TACR1 P25103 2/20 0.39

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
SCHEMBL14142347 0.79 PDPK1 (0.46) CHRM3CHRM2CHRM1LMNAALDH1A1
SCHEMBL7082002 0.76 HPGD (0.43) CHRM3CHRM2CHRM1HPGDALDH1A1
SCHEMBL931372 0.76 CHRM2 (0.39) CHRM3CHRM2CHRM1ALDH1A1NPC1
SCHEMBL7081055 0.76 L3MBTL1 (0.34) CHRM3HPGDLMNAALDH1A1NFKB1
SCHEMBL7085430 0.76 NPC1 (0.43) CHRM3CHRM2CHRM1HPGDLMNA
SCHEMBL7081056 0.75 MEN1 (0.36) CHRM3CHRM2CHRM1LMNAALDH1A1
SCHEMBL14142466 0.74 CHRM3 (0.34) CHRM3CHRM2CHRM1LMNAALDH1A1
Bromomethane SCHEMBL7086772 0.74 NPC1 (0.41) CHRM3CHRM2CHRM1HPGDLMNA
SCHEMBL7082997 0.74 CES2 (0.43) CHRM3CHRM2CHRM1ALDH1A1NFKB1
SCHEMBL2289504 0.74 CHRM3 (0.46) CHRM3CHRM2CHRM1ALDH1A1CHRM4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8563731-B2 Mesylate salt of 5-(2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]jamino}-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one as agonist of the β2 adrenergic receptor ALMIRALL, S.A. (ES) 2013-10-22 US claimed
EP-1126922-B1 PRESSURE-COMPENSATING DEVICE FOR A DUAL CONTAINER BOEHRINGER INGELHEIM INT (DE) 2006-04-26 EP claimed
US-6988496-B1 Cartridge for a liquid BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-24 US claimed
EP-1156769-B1 CARTRIDGE FOR A LIQUID BOEHRINGER INGELHEIM INT (DE) 2004-09-29 EP claimed
EP-1058657-B1 USE OF A CONTAINER FOR A MEDICINAL LIQUID IN A SPRAYING DEVICE BOEHRINGER INGELHEIM INT (DE) 2003-05-28 EP claimed
US-7802568-B2 Cartridge for a liquid BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-28 US disclosed
US-20060016449-A1 Cartridge for a liquid BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-26 US disclosed
US-6988496-B1 Cartridge for a liquid BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-24 US disclosed
EP-1426373-A1 Method for producing the anticholinergic agent tiotropium bromide Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-06-09 EP disclosed
US-6223933-B1 Pressure compensation device for a two-part container BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2001-05-01 US disclosed