SCHEMBL3446176

SCHEMBL3446176

COC(=O)[C@H](CCOc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 3/20 0.39
AAK1 Q2M2I8 2/20 0.38
CTSS P25774 1/20 0.35
CTSK P43235 1/20 0.35
KDM4E B2RXH2 2/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPT P10636 1/20 0.34
KLK5 Q9Y337 1/20 0.34
CACNA1B Q00975 1/20 0.33
TACR1 P25103 1/20 0.33
PRMT5 O14744 1/20 0.33
WDR77 Q9BQA1 1/20 0.33
PTPN1 P18031 4/20 0.33
PTPN22 Q9Y2R2 1/20 0.33
KLK7 P49862 1/20 0.33
GSTP1 P09211 1/20 0.33
GSTM2 P28161 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
SCHEMBL13035488 0.91 AAK1 (0.39) EPHX2AAK1CTSSCTSKKDM4E
SCHEMBL462451 0.82 CA12 (0.41) AAK1KDM4EPRMT5WDR77
SCHEMBL3446935 0.81 KLK5 (0.40) EPHX2CTSSCTSKKDM4EALDH1A1
SCHEMBL461594 0.81 CA12 (0.41) AAK1KDM4EPRMT5WDR77
SCHEMBL13035456 0.80 AAK1 (0.41) EPHX2AAK1KDM4EPRMT5WDR77
SCHEMBL16706953 0.76 TLR2 (0.34) AAK1KDM4EALDH1A1MAPT
SCHEMBL5082511 0.74 EPHX2 (0.42) EPHX2CTSSCTSKMAPTKLK5
SCHEMBL5082508 0.74 EPHX2 (0.42) EPHX2CTSSCTSKMAPTKLK5
SCHEMBL13035468 0.74 ALDH1A1 (0.46) KDM4EALDH1A1MAPT
SCHEMBL3445836 0.73 ALDH1A1 (0.42) KDM4EALDH1A1MAPT

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 8 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-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
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

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 EPHX2 4401/4885AAK1 3349/4885CTSS 1774/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 EPHX2 4401/4885AAK1 3349/4885CTSS 1774/4885
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 EPHX2 1700/4885AAK1 2461/4885CTSS 1735/4885
US-20180016285-A1 Boron-Containing Small Molecules BCL6B, BLVRB, BCL6 EPHX2 4401/4885AAK1 3349/4885CTSS 1774/4885

“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.