SCHEMBL3445741

SCHEMBL3445741

O=Cc1cccc(OCCCCOCc2ccccc2)c1Br

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.49
HPGD P15428 1/20 0.49
HTT P42858 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
CCNB2 O95067 1/20 0.47
CDK1 P06493 1/20 0.47
CDK4 P11802 1/20 0.47
CCNB1 P14635 1/20 0.47
CCND1 P24385 1/20 0.47
CCNB3 Q8WWL7 1/20 0.47
PTGDR2 Q9Y5Y4 1/20 0.42
SRC P12931 1/20 0.42
KMT2A Q03164 2/20 0.40
PTGER1 P34995 1/20 0.40
PTGER4 P35408 1/20 0.40
PTGER3 P43115 1/20 0.40
PTGER2 P43116 1/20 0.40
MEN1 O00255 1/20 0.40
RAD52 P43351 1/20 0.40
LMNA P02545 1/20 0.40

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
SCHEMBL3446508 0.97 ALDH1A1 (0.49) ALDH1A1HPGDHTTSMN1; SMN2CCNB2
SCHEMBL13035481 0.86 CCNB2 (0.46) ALDH1A1HPGDHTTSMN1; SMN2CCNB2
SCHEMBL8305004 0.86 CCNB2 (0.58) ALDH1A1HPGDHTTSMN1; SMN2CCNB2
SCHEMBL19647572 0.81 TDP1 (0.50) ALDH1A1HPGDHTTSMN1; SMN2CCNB2
SCHEMBL455754 0.81 CCNB2 (0.50) ALDH1A1HPGDHTTSMN1; SMN2CCNB2
SCHEMBL24167485 0.80 ALDH1A1 (0.42) ALDH1A1HPGDHTTSMN1; SMN2CCNB2
SCHEMBL5019543 0.79 ALDH1A1 (0.51) ALDH1A1HPGDHTTSMN1; SMN2PTGDR2
SCHEMBL3446213 0.78 HTT (0.52) HTTSMN1; SMN2PTGDR2KMT2AMEN1
SCHEMBL1498464 0.78 ALDH1A1 (0.55) ALDH1A1HPGDHTTSMN1; SMN2CCNB2
SCHEMBL13073973 0.78 ALDH1A1 (0.47) ALDH1A1HPGDHTTSMN1; SMN2PTGDR2

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-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
CN-101772302-A Boron-containing small molecules ANACOR PHARMACEUTICALS INC 2010-07-07 CN 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 ALDH1A1 4676/4885HPGD 4048/4885HTT 4176/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 ALDH1A1 4676/4885HPGD 4048/4885HTT 4176/4885
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 ALDH1A1 646/4885HPGD 1004/4885HTT 4727/4885
US-20180016285-A1 Boron-Containing Small Molecules BCL6B, BLVRB, BCL6 ALDH1A1 4676/4885HPGD 4048/4885HTT 4176/4885

“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.