SCHEMBL13040078

SCHEMBL13040078

CC(C)(C)N(CC(COc1cccc2c1C[C@@H](O)[C@@H](O)C2)OC(=O)CCCO[N+](=O)[O-])C(=O)CCCO[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 1/20 0.41
▸ ADRB1 P08588 1/20 0.41
▸ ADRA1A P35348 1/20 0.41
▸ RECQL P46063 1/20 0.41
▸ LMNA P02545 1/20 0.41
▸ TSHR P16473 1/20 0.41
▸ SLC18A3 Q16572 3/20 0.33
▸ PTGER1 P34995 1/20 0.30
▸ PTGER2 P43116 1/20 0.30
▸ PTGIR P43119 1/20 0.30
▸ PTGDR Q13258 1/20 0.30

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
SCHEMBL13077531 0.88 ADRB2 (0.43) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL13040085 0.87 ADRB2 (0.43) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL13040084 0.85 ADRB2 (0.56) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL13040102 0.81 CYP2D6 (0.40) ADRA1A
SCHEMBL13077494 0.76 ADRB2 (0.44) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL13040080 0.75 ADRB2 (0.56) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL13077540 0.73 ADRB2 (0.58) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL14571126 0.73 ADRB2 (0.51) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL13040076 0.70 ADRB2 (0.55) ADRB2ADRB1ADRA1ARECQLLMNA
SCHEMBL13040039 0.69 NR2E1 (0.37) ADRB2ADRB1TSHR

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 ADRB2 1/4885ADRB1 2/4885ADRA1A 7/4885

“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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