SCHEMBL955693

SCHEMBL955693

COc1cccc(C(C#N)(c2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2)c1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.50
CHRM2 P08172 2/20 0.48
CHRM1 P11229 2/20 0.48
CHRM3 P20309 2/20 0.48
ACHE P22303 2/20 0.47
KMT2A Q03164 2/20 0.46
MEN1 O00255 1/20 0.46
MCHR1 Q99705 2/20 0.45
KDM4E B2RXH2 1/20 0.44
ALDH1A1 P00352 1/20 0.44
HTR1A P08908 1/20 0.43
SLC6A4 P31645 1/20 0.43
NPY2R P49146 1/20 0.42
HRH1 P35367 1/20 0.42
HTT P42858 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
SCHEMBL17180867 1.00 SIGMAR1 (0.50) SIGMAR1CHRM2CHRM1CHRM3ACHE
SCHEMBL956111 0.87 KCNA3 (0.49) SIGMAR1ACHEALDH1A1HRH1
SCHEMBL956109 0.87 KCNA3 (0.49) SIGMAR1ACHEALDH1A1HRH1
Hydrochloric Acid SCHEMBL954585 0.85 KCNA3 (0.48) SIGMAR1ACHEALDH1A1HRH1
Hydrochloric Acid SCHEMBL954583 0.85 KCNA3 (0.48) SIGMAR1ACHEALDH1A1HRH1
SCHEMBL17189449 0.84 HRH1 (0.43) SIGMAR1ACHENPY2RHRH1
SCHEMBL4186493 0.79 KCNA3 (0.55) SIGMAR1CHRM2CHRM1CHRM3ACHE
Hydrochloric Acid SCHEMBL10360726 0.78 KCNA3 (0.53) SIGMAR1CHRM2CHRM1CHRM3ACHE
SCHEMBL11235320 0.77 KCNA3 (0.50) SIGMAR1ACHE
SCHEMBL9504518 0.76 SIGMAR1 (0.64) SIGMAR1CHRM2CHRM1CHRM3ACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2121594-B1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R & D IP LLC (US) 2015-10-21 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-20140051864-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2014-02-20 US disclosed
US-20140051864-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2014-02-20 US disclosed
US-20140051864-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2014-02-20 US disclosed
US-8592453-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE, INC. (US) 2013-11-26 US disclosed
US-8378121-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE, INC. (US) 2013-02-19 US disclosed
US-8378121-B2 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE, INC. (US) 2013-02-19 US disclosed
US-20110020231-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2011-01-27 US disclosed
US-20110020231-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2011-01-27 US disclosed
US-20110021787-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2011-01-27 US disclosed
US-20110021787-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
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
US-20080207736-A1 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-08-28 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 (4 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-20080207736-A1 Quaternary ammonium diphenylmethyl compounds useful as muscarinic receptor antagonists CHRM2, CHRM5, CHRM1 SIGMAR1 434/4885CHRM2 1/4885CHRM1 3/4885
US-20110021787-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS CHRM2, CHRM5, CHRM1 SIGMAR1 434/4885CHRM2 1/4885CHRM1 3/4885
US-20110020231-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS CHRM2, CHRM5, CHRM1 SIGMAR1 434/4885CHRM2 1/4885CHRM1 3/4885
US-20140051864-A1 QUATERNARY AMMONIUM DIPHENYLMETHYL COMPOUNDS USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS CHRM2, CHRM5, CHRM1 SIGMAR1 434/4885CHRM2 1/4885CHRM1 3/4885

“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.