SCHEMBL3971206

SCHEMBL3971206

COc1nc(CBr)ccc1C#N

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 7/20 0.50
ALDH1A1 P00352 4/20 0.50
MEN1 O00255 3/20 0.50
KMT2A Q03164 3/20 0.50
L3MBTL1 Q9Y468 3/20 0.47
CCR1 P32246 1/20 0.38
GAA P10253 2/20 0.38
POLB P06746 2/20 0.35
IMPDH2 P12268 1/20 0.35
IMPDH1 P20839 1/20 0.35
USP2 O75604 1/20 0.35
HPGD P15428 2/20 0.35
MAPT P10636 2/20 0.35
TDP1 Q9NUW8 2/20 0.35
TSHR P16473 1/20 0.35
HSD17B10 Q99714 1/20 0.35
MBOAT4 Q96T53 6/20 0.34
RECQL P46063 1/20 0.33

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
SCHEMBL16224793 0.86 KDM4E (0.53) KDM4EALDH1A1MEN1KMT2AL3MBTL1
SCHEMBL19303144 0.82 ALDH1A1 (0.47) KDM4EALDH1A1MEN1KMT2AL3MBTL1
SCHEMBL19772111 0.80 KDM4E (0.48) KDM4EALDH1A1MEN1KMT2AL3MBTL1
SCHEMBL22166117 0.80 KCNH2 (0.47) KDM4EALDH1A1MEN1KMT2AL3MBTL1
SCHEMBL27176834 0.74 CCR1 (0.43) CCR1TSHR
SCHEMBL3967035 0.74 KDM4E (0.56) KDM4EALDH1A1MEN1KMT2AL3MBTL1
SCHEMBL30602400 0.74 MBOAT4 (0.44) ALDH1A1CCR1MBOAT4
SCHEMBL29130943 0.74 MBOAT4 (0.44) ALDH1A1CCR1MBOAT4
SCHEMBL30087197 0.74 CCR1 (0.43) CCR1TSHR
SCHEMBL30640933 0.74 CCR1 (0.43) KDM4EALDH1A1L3MBTL1CCR1GAA

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
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-9868748-B2 Thiazolopyrrolidine inhibitors of ROR- γ VITAE PHARMACEUTICALS, INC. (US) 2018-01-16 US disclosed
US-9868748-B2 Thiazolopyrrolidine inhibitors of ROR- γ VITAE PHARMACEUTICALS, INC. (US) 2018-01-16 US disclosed
US-20170008910-A1 THIAZOLOPYRROLIDINE INHIBITORS OF ROR-GAMMA VITAE PHARMACEUTICALS, LLC 2017-01-12 US disclosed
US-20170008910-A1 THIAZOLOPYRROLIDINE INHIBITORS OF ROR-GAMMA VITAE PHARMACEUTICALS, LLC 2017-01-12 US disclosed
EP-2991994-A1 THIAZOLOPYRROLIDINE INHIBITORS OF ROR-GAMMA Vitae Pharmaceuticals, Inc. (US) 2016-03-09 EP disclosed
WO-2014179564-A1 THIAZALOPYRROLIDINE INHIBITORS OF ROR-GAMMA VITAE PHARMACEUTICALS, INC. (US) 2014-11-06 WO disclosed
WO-2014179564-A1 THIAZALOPYRROLIDINE INHIBITORS OF ROR-GAMMA VITAE PHARMACEUTICALS, INC. (US) 2014-11-06 WO 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
EP-1758905-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINE, THE PRODUCTION THEREOF AND THE USE IN THE FORM OF A DDP-IV INHIBITOR Boehringer Ingelheim International GmbH (DE) 2007-03-07 EP 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
WO-2005085246-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINE, THE PRODUCTION THEREOF AND THE USE IN THE FORM OF A DPP INHIBITOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-15 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 (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-20090137801-A1 8-[3-AMINO-PIPERIDIN-1-YL]-XANTHINES, THEIR PREPARATION AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP8, DPP4, DPP7 KDM4E 1036/4885ALDH1A1 276/4885MEN1 4401/4885
US-20050234108-A1 8-[3-amino-piperidin-1-yl]-xanthines, their preparation and their use as pharmaceutical compositions DPP8, DPP4, DPP7 KDM4E 1140/4885ALDH1A1 287/4885MEN1 3845/4885
US-20170008910-A1 THIAZOLOPYRROLIDINE INHIBITORS OF ROR-GAMMA RORC, RORB, RORA KDM4E 3572/4885ALDH1A1 194/4885MEN1 3562/4885

“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.