SCHEMBL952648

SCHEMBL952648

COc1cccc(C(C#N)c2ccccc2)c1

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CASR P41180 1/20 0.48
MTNR1A P48039 2/20 0.43
MTNR1B P49286 2/20 0.43
GAA P10253 1/20 0.43
CA4 P22748 1/20 0.43
AOC3 Q16853 3/20 0.43
ALDH1A1 P00352 2/20 0.43
AKR1C3 P42330 1/20 0.43
AKR1C1 Q04828 1/20 0.43
PBRM1 Q86U86 1/20 0.43
NAAA Q02083 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
ACHE P22303 1/20 0.41

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
SCHEMBL4879314 0.87 MAPK1 (0.44) GAAALDH1A1
SCHEMBL13886757 0.84 PTGS1 (0.50) GAAALDH1A1AKR1C3AKR1C1
SCHEMBL4449688 0.84 PTGS1 (0.50) GAAALDH1A1AKR1C3AKR1C1
SCHEMBL5055339 0.84 ALDH1A1 (0.58) GAACA4ALDH1A1AKR1C3AKR1C1
SCHEMBL17466002 0.80 ALDH1A1 (0.48) CASRAOC3ALDH1A1L3MBTL1NPC1
SCHEMBL954319 0.79 CASR (0.46) CASRAOC3ALDH1A1L3MBTL1ACHE
SCHEMBL30835603 0.78 FGFR2 (0.44) AOC3NAAANPC1RAB9A
SCHEMBL11984338 0.78 ALDH1A1 (0.49) CASRMTNR1AMTNR1BGAAAOC3
SCHEMBL8747263 0.77 AOC3 (0.44) CASRAOC3ALDH1A1NAAAL3MBTL1
SCHEMBL28782471 0.77 KMT2A (0.45) CASRAOC3ALDH1A1PBRM1L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-109222100-A A kind of ginseng Cordyceps militaris composition, ginseng Cordyceps militaris pressed candy and preparation method thereof 上海屹泽生物科技有限公司 2019-01-18 CN disclosed
US-9777069-B2 Compositions and methods for detection of methadone metabolite SIEMENS HEALTHCARE DIAGNOSTICS INC. (US) 2017-10-03 US disclosed
EP-2121594-B1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R & D IP LLC (US) 2015-10-21 EP disclosed
EP-2121594-B1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R & D IP LLC (US) 2015-10-21 EP disclosed
EP-2810072-A1 COMPOSITIONS AND METHODS FOR DETECTION OF METHODONE METABOLITE Siemens Healthcare Diagnostics Inc. (US) 2014-12-10 EP disclosed
US-8802856-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-08-12 US disclosed
US-8802856-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-08-12 US disclosed
US-8802856-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-08-12 US disclosed
US-20140221626-A1 COMPOSITIONS AND METHODS FOR DETECTION OF METHADONE METABOLITE SIEMENS HEALTHCARE DIAGNOSTICS INC. (US) 2014-08-07 US disclosed
US-8771964-B2 Compositions and methods for detection of methadone metabolite SIEMENS HEALTHCARE DIAGNOSTICS INC. (US) 2014-07-08 US disclosed
US-20110020231-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2011-01-27 US disclosed
US-7834185-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE, INC. (US) 2010-11-16 US disclosed
US-7834185-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE, INC. (US) 2010-11-16 US disclosed
US-7834185-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE, INC. (US) 2010-11-16 US disclosed
EP-2121594-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS Theravance, Inc. (US) 2009-11-25 EP disclosed
US-20080207736-A1 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-08-28 US disclosed
WO-2008103426-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2008-08-28 WO disclosed
US-20080207736-A1 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-08-28 US disclosed
US-20080207736-A1 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-08-28 US disclosed
WO-2008103426-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2008-08-28 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 (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-20140221626-A1 COMPOSITIONS AND METHODS FOR DETECTION OF METHADONE METABOLITE DNPEP, OPRD1, NPEPPS CASR 4463/4885MTNR1A 1229/4885MTNR1B 1037/4885
US-20080207736-A1 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists CHRM2, CHRM5, CHRM1 CASR 297/4885MTNR1A 184/4885MTNR1B 119/4885
US-20110020231-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS CHRM2, CHRM5, CHRM1 CASR 297/4885MTNR1A 184/4885MTNR1B 119/4885

“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.