SCHEMBL3445974

SCHEMBL3445974

CC(C)(C)OC(=O)NCCCOc1cccc2c1B(O)OC2C[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CA1 P00915 9/20 0.42
CA2 P00918 9/20 0.42
CA12 O43570 5/20 0.42
CA9 Q16790 5/20 0.42
SCN9A Q15858 1/20 0.37
DRD2 P14416 4/20 0.35
CYP1A1 P04798 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2B6 P20813 1/20 0.35
CYP2C19 P33261 1/20 0.35
CYP3A43 Q9HB55 1/20 0.35
BRD4 O60885 1/20 0.34

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
SCHEMBL462173 0.97 CA12 (0.43) CA1CA2CA12CA9SCN9A
SCHEMBL13035533 0.90 RPS6KA1 (0.35) CA1CA2CA12CA9SCN9A
SCHEMBL3446583 0.88 MTNR1A (0.43)
SCHEMBL3446087 0.88 CA1 (0.46) CA1CA2CA12CA9SCN9A
SCHEMBL2679045 0.87 MTNR1A (0.33)
SCHEMBL3445550 0.85 CA12 (0.44) CA1CA2CA12CA9SCN9A
SCHEMBL463550 0.84 LARS1 (0.44) CA1CA2CA12CA9
SCHEMBL3447009 0.83 MTNR1A (0.41) CA1CA2CA12CA9SCN9A
SCHEMBL12674063 0.82 CA12 (0.38) CA1CA2CA12CA9SCN9A
SCHEMBL5019552 0.81 TP53 (0.35)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3251678-B1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS ANACOR PHARMACEUTICALS INC (US) 2021-10-20 EP disclosed
CN-108610356-B Benzoxaborole derivatives for the treatment of bacterial infections 阿纳科制药公司 2021-02-26 CN disclosed
US-20180016285-A1 Boron-Containing Small Molecules ANACOR PHARMACEUTICALS, LLC 2018-01-18 US disclosed
US-20170355719-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. 2017-12-14 US disclosed
EP-3251678-A1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS Anacor Pharmaceuticals, Inc. (US) 2017-12-06 EP disclosed
EP-2164331-B1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS INC (US) 2017-11-29 EP disclosed
US-9796735-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2017-10-24 US disclosed
US-9751898-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2017-09-05 US disclosed
EP-2613788-B1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS ANACOR PHARMACEUTICALS INC (US) 2017-06-21 EP disclosed
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, LLC 2015-05-14 US disclosed
US-8895534-B2 Boron containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2014-11-25 US disclosed
US-20140315860-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2014-10-23 US disclosed
US-20120115813-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2012-05-10 US disclosed
US-20100292504-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2010-11-18 US disclosed
US-7816344-B2 oxaboroles such as 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol, useful for treating bacterial infections; microbiocides; antibiotics ANACOR PHARMACEUTICALS, INC. (US) 2010-10-19 US disclosed
EP-2164331-A1 BORON-CONTAINING SMALL MOLECULES Anacor Pharmaceuticals, Inc. (US) 2010-03-24 EP disclosed
US-20090227541-A1 oxaboroles such as 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol, useful for treating bacterial infections; microbiocides; antibiotics ANACOR PHARMACEUTICALS, INC. (US) 2009-09-10 US disclosed
WO-2008157726-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2008-12-24 WO 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 (7 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-20100292504-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 CA1 3768/4885CA2 732/4885CA12 875/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 CA1 3768/4885CA2 732/4885CA12 875/4885
US-20120115813-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX CA1 4452/4885CA2 1021/4885CA12 483/4885
US-20090227541-A1 oxaboroles such as 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol, useful for treating bacterial infections; microbiocides; antibiotics OXA1L, TLR1, OXER1 CA1 4867/4885CA2 4483/4885CA12 4785/4885
US-20170355719-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX CA1 4452/4885CA2 1021/4885CA12 483/4885
US-20180016285-A1 Boron-Containing Small Molecules BCL6B, BLVRB, BCL6 CA1 3768/4885CA2 732/4885CA12 875/4885
US-20140315860-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX CA1 4452/4885CA2 1021/4885CA12 483/4885

“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.