SCHEMBL3966893

SCHEMBL3966893

O=C(CBr)c1cccc(OCC2CC2)c1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 3/20 0.56
GSK3B P49841 2/20 0.51
PARP15 Q460N3 3/20 0.48
PARP10 Q53GL7 3/20 0.48
PARP2 Q9UGN5 2/20 0.48
FABP1 P07148 1/20 0.46
TLR4 O00206 1/20 0.45
TLR2 O60603 1/20 0.45
ACACB O00763 2/20 0.44
ACACA Q13085 2/20 0.44
KAT6A Q92794 1/20 0.44
PTPN1 P18031 2/20 0.44
LRRK2 Q5S007 1/20 0.43

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
SCHEMBL4569106 0.93 KAT6A (0.52) NR1H4GSK3BPARP15PARP10TLR4
SCHEMBL31680930 0.85 NR1H4 (0.56) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL28257422 0.85 NR1H4 (0.56) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL13749857 0.85 NR1H4 (0.56) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL19405920 0.85 ACACA (0.57) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL3060401 0.83 NR1H4 (0.76) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL30281276 0.83 NR1H4 (0.76) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL22779392 0.83 NR1H4 (0.54) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL956474 0.83 NR1H4 (0.57) NR1H4PARP15PARP10PARP2FABP1
SCHEMBL2087923 0.82 NR1H4 (0.62) NR1H4PARP15PARP10PARP2ACACB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2119717-B1 8-[3-amino-piperidin-1-yl]-xanthins, their production and utilisation as DPP IV inhibitors BOEHRINGER INGELHEIM INT (DE) 2018-01-17 EP disclosed
US-8697868-B2 8-[3-amino-piperidin-1-yl]-xanthines, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-04-15 US disclosed
EP-2119717-A1 8-[3-amino-piperidin-1-yl]-xanthins, their production and utilisation as DPP IV inhibitors Boehringer Ingelheim International GmbH (DE) 2009-11-18 EP disclosed
US-20090137801-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THEIR PREPARATION AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-28 US disclosed
EP-1758905-B1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINE, THE PRODUCTION THEREOF AND THE USE IN THE FORM OF A DDP-IV INHIBITOR BOEHRINGER INGELHEIM INT (DE) 2009-04-29 EP disclosed
US-7501426-B2 8-[3-amino-piperidin-1-yl]-xanthines, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-10 US disclosed
US-20050234108-A1 8-[3-amino-piperidin-1-yl]-xanthines, their preparation and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-20 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 (2 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-20090137801-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THEIR PREPARATION AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP8, DPP4, DPP7 NR1H4 1339/4885GSK3B 317/4885PARP15 2971/4885
US-20050234108-A1 8-[3-amino-piperidin-1-yl]-xanthines, their preparation and their use as pharmaceutical compositions DPP8, DPP4, DPP7 NR1H4 1503/4885GSK3B 388/4885PARP15 2319/4885

“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.