SCHEMBL3446403

SCHEMBL3446403

CCOC(=O)CCCOc1cccc2c1B(O)OC2C[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2RL3 Q96RI0 2/20 0.39
MAPT P10636 3/20 0.36
ALDH1A1 P00352 2/20 0.36
RAB9A P51151 2/20 0.36
NPC1 O15118 1/20 0.36
S1PR4 O95977 1/20 0.36
LMNA P02545 1/20 0.36
ITGA4 P13612 1/20 0.36
HPGD P15428 1/20 0.36
S1PR1 P21453 1/20 0.36
MAPK1 P28482 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
TLR9 Q9NR96 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
POLB P06746 1/20 0.35
KDM4E B2RXH2 1/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
PDE4A P27815 1/20 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
SCHEMBL13035431 0.89 NPSR1 (0.45) F2RL3MAPTALDH1A1RAB9ANPC1
SCHEMBL3445877 0.87 FFAR4 (0.34)
SCHEMBL3447087 0.87
SCHEMBL16706967 0.87 TP53 (0.35) ALDH1A1HPGDMAPK1NPSR1L3MBTL1
SCHEMBL5019552 0.87 TP53 (0.35) ALDH1A1HPGDMAPK1NPSR1L3MBTL1
SCHEMBL16706966 0.87 TP53 (0.35) ALDH1A1HPGDMAPK1NPSR1L3MBTL1
SCHEMBL5019545 0.86 LMNA (0.36) MAPTLMNANPSR1MEN1KMT2A
SCHEMBL460571 0.85 LARS1 (0.44) MAPTALDH1A1LMNAMAPK1L3MBTL1
SCHEMBL3446400 0.83
SCHEMBL13073748 0.83 TP53 (0.33) ALDH1A1LMNAHPGDMAPK1NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180016285-A1 Boron-Containing Small Molecules ANACOR PHARMACEUTICALS, LLC 2018-01-18 US 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-20150133402-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, LLC 2015-05-14 US 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-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 (4 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 F2RL3 4558/4885MAPT 1796/4885ALDH1A1 4676/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 F2RL3 4558/4885MAPT 1796/4885ALDH1A1 4676/4885
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 F2RL3 1118/4885MAPT 4474/4885ALDH1A1 646/4885
US-20180016285-A1 Boron-Containing Small Molecules BCL6B, BLVRB, BCL6 F2RL3 4558/4885MAPT 1796/4885ALDH1A1 4676/4885

“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.