SCHEMBL13035637

SCHEMBL13035637

[C-]#[N+]CSc1cccc(C=O)c1O

nearest known ligand 0.46

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 4/20 0.46
TLR2 O60603 1/20 0.40
TLR1 Q15399 1/20 0.40
TLR6 Q9Y2C9 1/20 0.40
TRIM24 O15164 1/20 0.36
TRIM33 Q9UPN9 1/20 0.36
MEN1 O00255 1/20 0.33
LMNA P02545 1/20 0.33
THRB P10828 1/20 0.33
BLM P54132 1/20 0.33
KMT2A Q03164 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
ALDH1A1 P00352 1/20 0.30
HPGD P15428 1/20 0.30
HTT P42858 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL983464 0.78 ERN1 (0.52) ERN1TLR2TLR1TLR6TRIM24
SCHEMBL13073928 0.74 ERN1 (0.46) ERN1TLR2TLR1TLR6TRIM24
SCHEMBL3633752 0.74 POLB (0.47) ERN1TLR2TLR1TLR6TRIM24
SCHEMBL16706971 0.73 PTGS2 (0.50) ERN1TLR2TLR1TLR6
SCHEMBL986274 0.72 ERN1 (0.55) ERN1TLR2TLR1TLR6TRIM24
SCHEMBL13035635 0.71
SCHEMBL13035628 0.70 MAPK1 (0.47) ERN1TLR2TLR1TLR6MEN1
SCHEMBL419950 0.70 ERN1 (0.76) ERN1TLR2TLR1TLR6TRIM24
SCHEMBL13073696 0.67 PTGS2 (0.50) ERN1TLR2TLR1TLR6CA1
SCHEMBL7241317 0.67 ERN1 (0.48) ERN1TLR2TLR1TLR6TRIM24

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 ERN1 2353/4885TLR2 76/4885TLR1 26/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 ERN1 2353/4885TLR2 76/4885TLR1 26/4885
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 ERN1 3587/4885TLR2 11/4885TLR1 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.