SCHEMBL13040034

SCHEMBL13040034

COc1ccccc1OCCNCC(COc1cccc2[nH]c3ccccc3c12)OC(=O)CSCCO[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 8/20 0.58
▸ DRD2 P14416 3/20 0.58
▸ MAPT P10636 2/20 0.58
▸ TLR4 O00206 2/20 0.58
▸ DNM1 Q05193 2/20 0.58
▸ ADRB3 P13945 2/20 0.58
▸ KDM4E B2RXH2 2/20 0.58
▸ HTR1A P08908 2/20 0.58
▸ ADRA1D P25100 2/20 0.58
▸ ADRA1A P35348 2/20 0.58
▸ SLC22A2 O15244 1/20 0.58
▸ SLC22A1 O15245 1/20 0.58
▸ MLNR O43193 1/20 0.58
▸ NR1I2 O75469 1/20 0.58
▸ KCNK2 O95069 1/20 0.58
▸ ABCB11 O95342 1/20 0.58
▸ APP P05067 1/20 0.58
▸ ABCB1 P08183 1/20 0.58
▸ ADRB1 P08588 1/20 0.58
▸ ADRA2A P08913 1/20 0.58

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
SCHEMBL13076998 0.89 ADRB2 (0.61) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040011 0.89 ADRB2 (0.61) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040008 0.88 ADRB2 (0.60) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040114 0.88 ADRB2 (0.59) ADRB2DRD2MAPTTLR4DNM1
Hydrochloric Acid SCHEMBL3725962 0.87 ADRB2 (0.58) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040038 0.85 ADRB2 (0.60) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040036 0.85 ADRB2 (0.43) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040006 0.84 ADRB2 (0.60) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040037 0.83 ADRB2 (0.59) ADRB2DRD2MAPTTLR4DNM1
SCHEMBL13040015 0.83 ADRB2 (0.59) ADRB2DRD2MAPTTLR4DNM1

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 1/4885DRD2 641/4885MAPT 1686/4885

“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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