SCHEMBL3446803

SCHEMBL3446803

CCOC(=O)CCCOc1cccc(C=O)c1Br

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
USP2 O75604 1/20 0.45
ALDH1A1 P00352 4/20 0.43
SMN1; SMN2 Q16637 3/20 0.43
HPGD P15428 2/20 0.43
HTT P42858 1/20 0.43
LTA4H P09960 4/20 0.42
MAPT P10636 2/20 0.42
LMNA P02545 2/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C19 P33261 1/20 0.42
NPC1 O15118 1/20 0.42
S1PR4 O95977 1/20 0.42
ITGA4 P13612 1/20 0.42
S1PR1 P21453 1/20 0.42
MAPK1 P28482 1/20 0.42
RAB9A P51151 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
TLR9 Q9NR96 1/20 0.42
PTPN1 P18031 2/20 0.41
PTGDR2 Q9Y5Y4 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
SCHEMBL664143 0.94 USP2 (0.46) USP2ALDH1A1SMN1; SMN2HPGDHTT
SCHEMBL2903656 0.88 ALDH1A1 (0.57) USP2ALDH1A1SMN1; SMN2HPGDHTT
SCHEMBL16706950 0.87 MAPT (0.46) ALDH1A1SMN1; SMN2HPGDHTTLTA4H
SCHEMBL13035496 0.85 USP2 (0.58) USP2ALDH1A1SMN1; SMN2HPGDMAPT
SCHEMBL10745866 0.84 ALDH1A1 (0.56) USP2ALDH1A1SMN1; SMN2HPGDHTT
SCHEMBL2654658 0.84 NPC1 (0.45) USP2ALDH1A1SMN1; SMN2HPGDHTT
SCHEMBL16147086 0.83 ALDH1A1 (0.54) USP2ALDH1A1SMN1; SMN2HPGDHTT
SCHEMBL31432541 0.83 PDE4A (0.47) HTTLMNACYP1A2CYP2C19PTPN1
SCHEMBL7319321 0.81 MAPT (0.49) USP2ALDH1A1SMN1; SMN2HPGDHTT
SCHEMBL5019551 0.81 ALDH1A1 (0.53) ALDH1A1SMN1; SMN2HPGDHTTLTA4H

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 USP2 3627/4885ALDH1A1 4676/4885SMN1; SMN2 3437/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 USP2 3627/4885ALDH1A1 4676/4885SMN1; SMN2 3437/4885
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 USP2 2961/4885ALDH1A1 646/4885SMN1; SMN2 3017/4885
US-20180016285-A1 Boron-Containing Small Molecules BCL6B, BLVRB, BCL6 USP2 3627/4885ALDH1A1 4676/4885SMN1; SMN2 3437/4885

“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.