SCHEMBL565123

SCHEMBL565123

CCN(CC)CC#CCc1ccc(C(O)(C(=O)O)C2CCCCC2)cc1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 4/20 0.60
CHRM2 P08172 4/20 0.60
CHRM1 P11229 4/20 0.60
CHRM4 P08173 3/20 0.60
CHRM3 P20309 3/20 0.60
CYP2C19 P33261 2/20 0.60
SLC6A3 Q01959 2/20 0.60
CYP1A2 P05177 1/20 0.60
CYP3A4 P08684 1/20 0.60
CYP2D6 P10635 1/20 0.60
CYP2C9 P11712 1/20 0.60
PKM P14618 1/20 0.60
NFKB1 P19838 1/20 0.60
THPO P40225 1/20 0.60
ABCB11 O95342 1/20 0.60
ESR1 P03372 1/20 0.60
CHRM5 P08912 1/20 0.60
ADRA2A P08913 1/20 0.60
ADORA3 P0DMS8 1/20 0.60
TBXA2R P21731 1/20 0.60

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
Hydrochloric Acid SCHEMBL7649874 0.99 MEN1 (0.61) KCNH2CHRM2CHRM1CHRM4CHRM3
SCHEMBL8573019 0.83 KEAP1 (0.52) KCNH2CHRM2CHRM1CHRM4CHRM3
SCHEMBL717693 0.80 CHRM2 (0.58) KCNH2CHRM2CHRM1CHRM4CHRM3
SCHEMBL8470404 0.77 CHRM2 (0.69) KCNH2CHRM2CHRM1CHRM4CHRM3
Hydrochloric Acid SCHEMBL9474056 0.76 MEN1 (0.70) KCNH2CHRM2CHRM1CHRM4CHRM3
SCHEMBL8523994 0.76 CHRM2 (0.68) KCNH2CHRM2CHRM1CHRM4CHRM3
SCHEMBL4661231 0.75 CHRM2 (0.58) KCNH2CHRM2CHRM1CHRM4CHRM3
Aroxybutynin SCHEMBL25880 0.75 CHRM2 (1.00) KCNH2CHRM2CHRM1CHRM4CHRM3
Esoxybutynin SCHEMBL290373 0.75 CHRM2 (1.00) KCNH2CHRM2CHRM1CHRM4CHRM3
Oxybutynin SCHEMBL2992 0.75 CHRM2 (1.00) KCNH2CHRM2CHRM1CHRM4CHRM3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200246292-A1 PHARMACEUTICAL COMPOSITIONS AND THE TREATMENT OF OVERACTIVE BLADDER VELICEPT THERAPEUTICS, INC. (US) 2020-08-06 US disclosed
US-10668034-B2 Pharmaceutical compositions and the treatment of overactive bladder VELICEPT THERAPEUTCIS, INC. (US) 2020-06-02 US disclosed
US-10350182-B2 Pharmaceutical compositions and the treatment of overactive bladder VELICEPT THERAPEUTICS, INC. (US) 2019-07-16 US disclosed
US-20180147169-A1 PHARMACEUTICAL COMPOSITIONS AND THE TREATMENT OF OVERACTIVE BLADDER B3AR THERAPEUTICS, INC. 2018-05-31 US disclosed
US-9907767-B2 Pharmaceutical compositions and the treatment of overactive bladder VELICEPT THERAPEUTICS, INC. (US) 2018-03-06 US disclosed
US-20170151199-A1 PHARMACEUTICAL COMPOSITIONS AND THE TREATMENT OF OVERACTIVE BLADDER B3AR THERAPEUTICS, INC. 2017-06-01 US disclosed
US-9522129-B2 Pharmaceutical Combination VELICEPT THERAPEUTICS, INC. (US) 2016-12-20 US disclosed
WO-2016004056-A1 PHARMACEUTICAL COMBINATIONS VELICEPT THERAPEUTICS, INC. (US) 2016-01-07 WO disclosed
US-8642661-B2 Pharmaceutical combinations of beta-3 adrenergic receptor agonists and muscarinic receptor antagonists ALTHERX, INC. (US) 2014-02-04 US disclosed
US-20130172277-A1 PHARMACEUTICAL COMBINATION ALTHERX, INC. (US) 2013-07-04 US disclosed
EP-2600859-A1 COMBINATIONS OF BETA - 3 ADRENERGIC RECEPTOR AGONISTS AND MUSCARINIC RECEPTOR ANTAGONISTS FOR TREATING OVERACTIVE BLADDER Altherx Inc. (US) 2013-06-12 EP disclosed
US-20120035118-A1 PHARMACEUTICAL COMBINATIONS ALTHERX, INC. (US) 2012-02-09 US disclosed
WO-2012018773-A1 COMBINATIONS OF BETA - 3 ADRENERGIC RECEPTOR AGONISTS AND MUSCARINIC RECEPTOR ANTAGONISTS FOR TREATING OVERACTIVE BLADDER ALTHERX, INC. (US) 2012-02-09 WO disclosed
EP-1383730-A2 ANTICHOLINERGIC COMPOUNDS AND METHODS OF USE Aryx Therapeutics (US) 2004-01-28 EP disclosed
WO-2002096855-A2 ANTICHOLINERGIC COMPOUNDS AND METHODS OF USE ARYX THERAPEUTICS (US) 2002-12-05 WO disclosed
US-20020169208-A1 Novel anticholinergic compounds and methods of use ARYX THERAPEUTICS 2002-11-14 US disclosed
EP-1191930-A2 METHODS FOR TREATMENT OF ASTHMA USING S-OXYBUTYNIN Sepracor Inc. (US) 2002-04-03 EP disclosed
US-6294582-B1 THERAPY OF REVERSIBLE OBSTRUCTIVE PULMONARY DISEASE BY ADMINISTERING OPTICALLY PURE S-OXYBUTYNIN OR ITS SALT SEPRACOR INC. 2001-09-25 US disclosed
WO-2000071108-A2 METHODS FOR TREATMENT OF ASTHMA USING S-OXYBUTYNIN SEPRACOR INC. (US) 2000-11-30 WO disclosed
WO-1998001125-A2 DEXTROROTATORY ISOMERS OF OXYBUTYNIN AND DESETHYLOXYBUTYNIN IN THE TREATMENT OF GASTROINTESTINAL HYPERACTIVITY SEPRACOR, INC. (US) 1998-01-15 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 (8 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-20130172277-A1 PHARMACEUTICAL COMBINATION ADRB3, ADRB2, ADRB1 KCNH2 972/4885CHRM2 16/4885CHRM1 49/4885
US-20170151199-A1 PHARMACEUTICAL COMPOSITIONS AND THE TREATMENT OF OVERACTIVE BLADDER ADRB3, ADRA2B, ADRB1 KCNH2 901/4885CHRM2 14/4885CHRM1 35/4885
US-10350182-B2 Pharmaceutical compositions and the treatment of overactive bladder ADRB3, ADRA2B, ADRB1 KCNH2 961/4885CHRM2 16/4885CHRM1 38/4885
US-20120035118-A1 PHARMACEUTICAL COMBINATIONS ADRB3, ADRB2, ADRA2B KCNH2 1349/4885CHRM2 22/4885CHRM1 76/4885
US-20200246292-A1 PHARMACEUTICAL COMPOSITIONS AND THE TREATMENT OF OVERACTIVE BLADDER ADRB3, ADRA2B, ADRB1 KCNH2 961/4885CHRM2 16/4885CHRM1 38/4885
US-10668034-B2 Pharmaceutical compositions and the treatment of overactive bladder ADRB3, ADRA2B, ADRB1 KCNH2 961/4885CHRM2 16/4885CHRM1 38/4885
US-20020169208-A1 Novel anticholinergic compounds and methods of use CHRM3, CHRM5, CHRM2 KCNH2 1044/4885CHRM2 3/4885CHRM1 9/4885
US-20180147169-A1 PHARMACEUTICAL COMPOSITIONS AND THE TREATMENT OF OVERACTIVE BLADDER ADRB3, ADRA2B, ADRB1 KCNH2 961/4885CHRM2 16/4885CHRM1 38/4885

“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.