SCHEMBL3386727

SCHEMBL3386727

CC(C(O)c1ccccc1)[N+](C)(C)C

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRA2C P18825 2/20 0.57
CHRM2 P08172 1/20 0.57
ADRA1A P35348 1/20 0.57
RGS12 O14924 1/20 0.57
GLA P06280 1/20 0.57
CYP3A4 P08684 1/20 0.57
CYP2D6 P10635 1/20 0.57
CYP2C9 P11712 1/20 0.57
PKM P14618 1/20 0.57
ALOX15 P16050 1/20 0.57
TSHR P16473 1/20 0.57
ALOX12 P18054 1/20 0.57
NFKB1 P19838 1/20 0.57
HTR2A P28223 1/20 0.57
CYP2C19 P33261 1/20 0.57
THPO P40225 1/20 0.57
GNAI1 P63096 1/20 0.57
HSD17B10 Q99714 1/20 0.57
KDM4E B2RXH2 3/20 0.56
LMNA P02545 3/20 0.56

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
SCHEMBL7892362 1.00 ADRA2C (0.57) ADRA2CCHRM2ADRA1ARGS12GLA
Bromide SCHEMBL306447 0.98 ADRA2C (0.55) ADRA2CCHRM2ADRA1ARGS12GLA
Hydrochloric Acid SCHEMBL3386662 0.98 ADRA2C (0.55) ADRA2CCHRM2ADRA1ARGS12GLA
Water SCHEMBL10366292 0.98 ADRA2C (0.55) ADRA2CCHRM2ADRA1ARGS12GLA
Iodide SCHEMBL6742484 0.81 KDM4E (0.55) ADRA2CCHRM2ADRA1ARGS12GLA
Iodide SCHEMBL6742483 0.81 KDM4E (0.55) ADRA2CCHRM2ADRA1ARGS12GLA
SCHEMBL26858844 0.79 ADRA2C (0.50) ADRA2CCHRM2ADRA1ARGS12GLA
Bromide SCHEMBL25252124 0.78 ADRA2C (0.48) ADRA2CCHRM2ADRA1ARGS12GLA
Bromide SCHEMBL26653709 0.78 ADRA2C (0.48) ADRA2CCHRM2ADRA1ARGS12GLA
Bromide SCHEMBL6005252 0.78 ADRA2C (0.48) ADRA2CCHRM2ADRA1ARGS12GLA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090197919-A1 Novel Method for Preparation of Ammonium Salts of Esomeprazole ASTRAZENECA AB (SE) 2009-08-06 US claimed
EP-2048144-A1 Process for the preparation of optically pure omeprazole via salt formation with a chiral amine KRKA, tovarna zdravil, d.d., Novo mesto (SI) 2009-04-15 EP claimed
EP-0244717-A2 Process for the preparation of 2,3-epoxyamides BAYER AG (DE) 1987-11-11 EP claimed
EP-2029574-B1 NOVEL METHOD FOR PREPARATION OF AMMONIUM SALTS OF ESOMEPRAZOLE ASTRAZENECA AB (SE) 2010-12-01 EP disclosed
US-7776582-B2 for gas chromatography; identifying an optically enhanced chiral ionic liquid (OCIL) for enantiomeric resolution SIGMA-ALDRICH CO. (US) 2010-08-17 US disclosed
US-20090197919-A1 Novel Method for Preparation of Ammonium Salts of Esomeprazole ASTRAZENECA AB (SE) 2009-08-06 US disclosed
US-20090145197-A1 Optically Enhanced Chiral Ionic Liquids SIGMA-ALDRICH CO. NEWCO INC. 2009-06-11 US disclosed
EP-2048144-A1 Process for the preparation of optically pure omeprazole via salt formation with a chiral amine KRKA, tovarna zdravil, d.d., Novo mesto (SI) 2009-04-15 EP disclosed
EP-1765781-A2 OPTICALLY ENHANCED CHIRAL IONIC LIQUIDS Sigma-Aldrich Co. (US) 2007-03-28 EP disclosed
WO-2006017148-A2 OPTICALLY ENHANCED CHIRAL IONIC LIQUIDS SIGMA-ALRICH CO. (US) 2006-02-16 WO disclosed
US-20060014955-A1 Optically enhanced chiral ionic liquids ADVANCED SEPARATION TECHNOLOGIES INC. (US) 2006-01-19 US disclosed
EP-0244717-A2 Process for the preparation of 2,3-epoxyamides BAYER AG (DE) 1987-11-11 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 (2 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-20060014955-A1 Optically enhanced chiral ionic liquids GCG, INF2, ELOVL3 ADRA2C 1874/4885CHRM2 747/4885ADRA1A 2918/4885
US-20090197919-A1 Novel Method for Preparation of Ammonium Salts of Esomeprazole ATP6AP1, ATP6V1G1, ATP6V1A ADRA2C 1778/4885CHRM2 2914/4885ADRA1A 1732/4885

“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.