SCHEMBL3445830

SCHEMBL3445830

COc1ccc(COc2cccc(COC3CCCCO3)c2Br)cc1

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 3/20 0.42
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41
HTR1A P08908 2/20 0.36
ADRA1D P25100 1/20 0.36
ADRA1A P35348 1/20 0.36
ADRA1B P35368 1/20 0.36
ICAM1 P05362 1/20 0.36
SELE P16581 1/20 0.36
PTGER1 P34995 2/20 0.36
LMNA P02545 1/20 0.36
HPGD P15428 1/20 0.36
DRD2 P14416 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
BCHE P06276 2/20 0.36
KDM4C Q9H3R0 1/20 0.35

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
SCHEMBL3446404 0.81 KDM4C (0.42) NPC1RAB9AHTR1AICAM1SELE
SCHEMBL8321396 0.80 NPC1 (0.50) NPC1RAB9AICAM1SELEMEN1
SCHEMBL8887331 0.79 KDM4C (0.41) NPC1RAB9AICAM1SELEMEN1
SCHEMBL12375131 0.76 GABRA1 (0.46) NPC1RAB9AICAM1SELEMEN1
SCHEMBL8321854 0.76 TACR1 (0.47) NPC1RAB9ALMNAHPGDMEN1
SCHEMBL5940792 0.75 MEN1 (0.40) HTR1APTGER1LMNAHPGDDRD2
SCHEMBL2280860 0.74 HRH3 (0.43) NPC1RAB9AHPGDMEN1KMT2A
SCHEMBL6400656 0.74 NPC1 (0.50) NPC1RAB9AHTR1AMEN1KMT2A
SCHEMBL9244402 0.74 IDO1 (0.49) NPC1RAB9ALMNAHPGDMEN1
SCHEMBL18796462 0.74 KDM4C (0.38) NPC1RAB9AICAM1SELEMEN1

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 16 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
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-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-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-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
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 ABCB1 249/4885NPC1 447/4885RAB9A 607/4885
US-20150133402-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BLVRB, BCL6 ABCB1 249/4885NPC1 447/4885RAB9A 607/4885
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 ABCB1 1869/4885NPC1 1951/4885RAB9A 1627/4885
US-20180016285-A1 Boron-Containing Small Molecules BCL6B, BLVRB, BCL6 ABCB1 249/4885NPC1 447/4885RAB9A 607/4885

“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.