SCHEMBL4404703

SCHEMBL4404703

O=C(O)C(O)(c1ccccc1)c1ccccc1C1CC2CCN1CC2

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 1/20 0.40
CHRM3 P20309 5/20 0.39
CHRM2 P08172 4/20 0.37
CHRM1 P11229 4/20 0.37
CHRM4 P08173 1/20 0.37
CHRM5 P08912 1/20 0.37
KEAP1 Q14145 1/20 0.36
NFE2L2 Q16236 1/20 0.36
RBP4 P02753 1/20 0.36
HRH1 P35367 1/20 0.36
KCNH2 Q12809 1/20 0.36

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
SCHEMBL7648975 0.87 CHRM3 (0.43) CHRM3CHRM2CHRM1CHRM4CHRM5
SCHEMBL9848240 0.84 CHRM3 (0.33) CYP2C9CHRM3CHRM2CHRM1CHRM4
SCHEMBL9145027 0.84 CHRM3 (0.33) CYP2C9CHRM3CHRM2CHRM1CHRM4
SCHEMBL9145118 0.84 CHRM3 (0.33) CYP2C9CHRM3CHRM2CHRM1CHRM4
SCHEMBL21057815 0.83 CHRM3 (0.34) CHRM3
SCHEMBL8529192 0.82 CYP2C9 (0.38) CYP2C9CHRM3CHRM2CHRM1CHRM4
SCHEMBL9145163 0.82 CYP2C9 (0.38) CYP2C9CHRM3CHRM2CHRM1CHRM4
SCHEMBL9146133 0.82 CYP2C9 (0.38) CYP2C9CHRM3CHRM2CHRM1CHRM4
SCHEMBL27648705 0.81 ALDH1A1 (0.43) CHRM3CHRM2CHRM1CHRM4CHRM5
SCHEMBL9145099 0.81 CYP2C9 (0.38) CYP2C9CHRM3CHRM2CHRM1CHRM4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090324701-A1 COMPOSITIONS CONTAINING (S)-BETHANECHOL AND THEIR USE IN THE TREATMENT OF INSULIN RESISTANCE, TYPE 2 DIABETES, GLUCOSE INTOLERANCE AND RELATED DISORDERS DIAMEDICA, INC. (CA) 2009-12-31 US disclosed
US-7268166-B2 Compounds active at a novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases NPS PHARMACEUTICALS, INC. (US) 2007-09-11 US disclosed
WO-2007082381-A1 COMPOSITIONS CONTAINING (S)-BETHANECHOL AND THEIR USE IN THE TREATMENT OF INSULIN RESISTANCE, TYPE 2 DIABETES, GLUCOSE INTOLERANCE AND RELATED DISORDERS DIAMEDICA INC. (CA) 2007-07-26 WO disclosed
US-7087765-B2 Compounds active at a novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases NPS PHARMACEUTICALS, INC. (US) 2006-08-08 US disclosed
US-7087623-B2 Thiazole and other heterocyclic ligands for mammalian dopamine, muscarinic and serotonin receptors and transporters, and methods of use thereof SEPRACOR INC. (US) 2006-08-08 US disclosed
US-20060142594-A1 Compounds active at a novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases MUELLER ALAN L 2006-06-29 US disclosed
US-20040235913-A1 Thiazole and other heterocyclic ligands for mammalian dopamine, muscarinic and serotonin receptors and transporters, and methods of use thereof CUNY GREGORY D (US) 2004-11-25 US disclosed
US-6750244-B2 NERVOUS SYSTEM DISORDERS NPS PHARMACEUTICALS, INC. 2004-06-15 US disclosed
US-6699866-B2 FOR THERAPY OF ADDICTION, ANXIETY, DEPRESSION, SEXUAL DYSFUNCTION, HYPERTENSION, MIGRAINE, ALZHEIMER'S DISEASE, OBESITY, EMESIS, PSYCHOSIS, ANALGESIA, SCHIZOPHRENIA, PARKINSON'S DISEASE, RESTLESS LEG SYNDROME, SLEEPING DISORDERS SEPRACOR INC. 2004-03-02 US disclosed
US-20030105071-A1 Thiazole and other heterocyclic ligands for mammalian dopamine, muscarinic and serotonin receptors and transporters, and methods of use thereof SEPRACOR INC. 2003-06-05 US disclosed
WO-1996012486-A1 USE OF [R-(Z)]-ALPHA-(METHOXYIMINO)-ALPHA-(1-AZABICYCLO [2.2.2] OCT-3-YL) ACETONITRILE TO REDUCE AMYLOID BETA A4 FORMATION IN ALZHEIMER'S DISEASE SMITHKLINE BEECHAM P.L.C. (GB) 1996-05-02 WO disclosed
WO-1994022816-A1 METAL CHELATING COMPOUNDS AMERSHAM INTERNATIONAL PLC (GB) 1994-10-13 WO disclosed
EP-0618191-A1 Metal chelating compounds AMERSHAM INTERNATIONAL plc (GB) 1994-10-05 EP disclosed
EP-0369286-A2 Dibenzozepine derivatives for treating acute and chronic obstructive diseases of the respiratory tract Dr. Karl Thomae GmbH (DE) 1990-05-23 EP disclosed
EP-0346745-A1 Condensed diazepinones, processes for their preparation and pharmaceutical preparations containing them Dr. Karl Thomae GmbH (DE) 1989-12-20 EP disclosed
EP-0346744-A1 Condensed diazepinones, process for their preparation and medicaments containing them Dr. Karl Thomae GmbH (DE) 1989-12-20 EP disclosed
EP-0346767-A2 Use of 5,11-dihydro-6H-pyridino[2,3-b][1,4]benzodiazepin-6-one substituted in position 11 in the manufacture of a medicament for the treatment of Brady cardia and Brady arrhytmia in human and veterinary medicine Dr. Karl Thomae GmbH (DE) 1989-12-20 EP disclosed
EP-0326066-A2 Condensed diazepinones, process for their preparation and medicaments containing them Dr. Karl Thomae GmbH (DE) 1989-08-02 EP disclosed
EP-0324348-A2 Derivatives of piperidincarboxamide for the treatment of Bradycardia and Bradyarrhythmia Dr. Karl Thomae GmbH (DE) 1989-07-19 EP disclosed
EP-0312895-A2 Condensed diazepinones, process for their preparation and medicament containing them Dr. Karl Thomae GmbH (DE) 1989-04-26 EP 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-20040235913-A1 Thiazole and other heterocyclic ligands for mammalian dopamine, muscarinic and serotonin receptors and transporters, and methods of use thereof HTR5A, OPRL1, HTR2C CYP2C9 558/4885CHRM3 89/4885CHRM2 50/4885
US-20060142594-A1 Compounds active at a novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases NCS1, ATP2A1, CACNA1D CYP2C9 4444/4885CHRM3 575/4885CHRM2 695/4885
US-20090324701-A1 COMPOSITIONS CONTAINING (S)-BETHANECHOL AND THEIR USE IN THE TREATMENT OF INSULIN RESISTANCE, TYPE 2 DIABETES, GLUCOSE INTOLERANCE AND RELATED DISORDERS GPR119, SLC5A2, IAPP CYP2C9 1178/4885CHRM3 2799/4885CHRM2 1250/4885
US-20030105071-A1 Thiazole and other heterocyclic ligands for mammalian dopamine, muscarinic and serotonin receptors and transporters, and methods of use thereof HTR5A, OPRL1, HTR2C CYP2C9 558/4885CHRM3 89/4885CHRM2 50/4885

“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.