SCHEMBL13035397

SCHEMBL13035397

O=C(O)COc1cccc2c1B(O)OC2C[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 3/20 0.39
ALDH1A1 P00352 4/20 0.37
KDM4E B2RXH2 2/20 0.37
HPGD P15428 2/20 0.37
TDP1 Q9NUW8 1/20 0.37
POLB P06746 2/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
GLA P06280 1/20 0.36
MEN1 O00255 3/20 0.34
KMT2A Q03164 3/20 0.34
HSD17B10 Q99714 2/20 0.34
CASP1 P29466 1/20 0.34
MAPK1 P28482 1/20 0.33
AKR1B1 P15121 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
SCHEMBL13035465 0.90 KDM4E (0.36) ALDH1A1KDM4E
SCHEMBL3445877 0.88 FFAR4 (0.34)
SCHEMBL13035431 0.86 NPSR1 (0.45) ALDH1A1KDM4EHPGDPOLBSMN1; SMN2
SCHEMBL460571 0.86 LARS1 (0.44) ALDH1A1L3MBTL1GLAMEN1KMT2A
SCHEMBL13035539 0.86 LARS1 (0.36)
SCHEMBL13035546 0.84 LARS1 (0.33)
SCHEMBL15077375 0.84 HTR2C (0.35)
SCHEMBL3447087 0.83
SCHEMBL3446061 0.83 LARS1 (0.41) ALDH1A1KDM4EHPGDTDP1L3MBTL1
SCHEMBL2679045 0.83 MTNR1A (0.33) ALDH1A1KDM4EPOLBSMN1; SMN2GLA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 (3 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 PTGDR2 3157/4885ALDH1A1 4676/4885KDM4E 4039/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 PTGDR2 3157/4885ALDH1A1 4676/4885KDM4E 4039/4885
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 PTGDR2 1114/4885ALDH1A1 646/4885KDM4E 2477/4885

“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.