SCHEMBL13040049

SCHEMBL13040049

CCCC(=O)Nc1ccc(OCC(CNC(C)C)OC(=O)CCCO[N+](=O)[O-])c(C(C)=O)c1

nearest known ligand 0.62

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ LMNA P02545 4/20 0.62
▸ ADRB2 P07550 3/20 0.62
▸ ADRB1 P08588 2/20 0.62
▸ SLC22A1 O15245 1/20 0.62
▸ HIF1A Q16665 1/20 0.62
▸ KDM4E B2RXH2 1/20 0.61
▸ KCNH2 Q12809 1/20 0.37
▸ HTT P42858 3/20 0.33
▸ MAPT P10636 5/20 0.33
▸ MEN1 O00255 2/20 0.33
▸ KMT2A Q03164 2/20 0.33
▸ RXFP1 Q9HBX9 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ MCHR1 Q99705 1/20 0.32
▸ HPGD P15428 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL13040051 0.91 ADRB2 (0.60) LMNAADRB2ADRB1SLC22A1HIF1A
SCHEMBL13077479 0.87 ADRB2 (0.64) LMNAADRB2ADRB1SLC22A1HIF1A
SCHEMBL13040046 0.86 ADRB2 (0.60) LMNAADRB2ADRB1SLC22A1HIF1A
SCHEMBL13077703 0.79 ADRB2 (0.62) LMNAADRB2ADRB1SLC22A1HIF1A
Acebutolol SCHEMBL3772 0.77 ADRB2 (1.00) LMNAADRB2ADRB1SLC22A1HIF1A
Acebutolol SCHEMBL316625 0.77 ADRB2 (1.00) LMNAADRB2ADRB1SLC22A1HIF1A
Acebutolol SCHEMBL5360413 0.77 ADRB2 (1.00) LMNAADRB2ADRB1SLC22A1HIF1A
Acebutolol SCHEMBL29364336 0.77 ADRB2 (1.00) LMNAADRB2ADRB1SLC22A1HIF1A
Acebutolol SCHEMBL29356808 0.77 ADRB2 (1.00) LMNAADRB2ADRB1SLC22A1HIF1A
Acebutolol SCHEMBL5360409 0.77 ADRB2 (1.00) LMNAADRB2ADRB1SLC22A1HIF1A

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 LMNA 829/4885ADRB2 1/4885ADRB1 2/4885

“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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