SCHEMBL13040113

SCHEMBL13040113

COCCc1ccc(OCC(CN(C(=O)COCCO[N+](=O)[O-])C(C)C)OC(=O)COCCO[N+](=O)[O-])cc1

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ NPY1R P25929 1/20 0.36
▸ NPY2R P49146 1/20 0.36
▸ PMP22 Q01453 1/20 0.36
▸ NPSR1 Q6W5P4 1/20 0.36
▸ TDP1 Q9NUW8 1/20 0.36
▸ CYP2D6 P10635 4/20 0.36
▸ ADRB2 P07550 2/20 0.36
▸ ADRB1 P08588 2/20 0.36
▸ NR3C1 P04150 1/20 0.36
▸ ADRA1A P35348 1/20 0.36
▸ CYP2J2 P51589 1/20 0.36
▸ PDE4D Q08499 1/20 0.36
▸ PSMB5 P28074 9/20 0.35
▸ ADRB3 P13945 1/20 0.35
▸ PTGES O14684 1/20 0.33
▸ HTR2A P28223 3/20 0.33

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
SCHEMBL14571130 0.97 PSMB5 (0.37) NPY1RNPY2RPMP22NPSR1TDP1
SCHEMBL13040064 0.92 ADRB2 (0.41) CYP2D6ADRB2ADRB1PSMB5HTR2A
SCHEMBL13077486 0.87 NPY1R (0.38) NPY1RNPY2RPMP22NPSR1TDP1
SCHEMBL13040058 0.86 ADRB2 (0.41) ADRB2ADRB1PSMB5ADRB3
SCHEMBL13040109 0.85 NPY1R (0.37) NPY1RNPY2RPMP22NPSR1TDP1
SCHEMBL13040111 0.83 ADRB1 (0.52) NPY1RNPY2RPMP22NPSR1TDP1
SCHEMBL13077519 0.78 ADRB2 (0.43) CYP2D6ADRB2ADRB1PSMB5HTR2A
SCHEMBL13040066 0.78 ADRB2 (0.43) CYP2D6ADRB2ADRB1HTR2A
SCHEMBL14571132 0.76 ADRB2 (0.46) NPY1RNPY2RPMP22NPSR1TDP1
SCHEMBL13040065 0.76 ADRB1 (0.56) NPY1RNPY2RPMP22NPSR1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7825263-B2 Nitrooxyderivatives of carvedilol and other beta blockers as antihypertensive NICOX S.A. (FR) 2010-11-02 — — US disclosed
US-20070072854-A1 Nitrooxyderivatives of carvedilol and other beta blockers as antihypertensive NICOX S.A. (FR) 2007-03-29 — — 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 (1 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-20070072854-A1 Nitrooxyderivatives of carvedilol and other beta blockers as antihypertensive ADRB2, ADRB1, ADRA2B NPY1R 380/4885NPY2R 243/4885PMP22 2421/4885

“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.

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