SCHEMBL664104

SCHEMBL664104

COc1cccc(-c2csc(NCCNCC(=O)N3CCC[C@H]3C#N)n2)c1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PREP P48147 2/20 0.56
DPP4 P27487 14/20 0.54
NPC1 O15118 2/20 0.51
RAB9A P51151 2/20 0.51
DPP8 Q6V1X1 1/20 0.49
DPP7 Q9UHL4 1/20 0.49
UCHL1 P09936 1/20 0.48
USP30 Q70CQ3 1/20 0.48
ALDH1A1 P00352 1/20 0.47
HPGD P15428 1/20 0.47
HTT P42858 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
HSD17B10 Q99714 1/20 0.47

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
SCHEMBL4594199 1.00 PREP (0.56) PREPDPP4NPC1RAB9ADPP8
SCHEMBL4637746 0.90 PREP (0.54) PREPDPP4DPP8DPP7
SCHEMBL666576 0.90 PREP (0.54) PREPDPP4DPP8DPP7
SCHEMBL665934 0.88 DPP4 (0.66) PREPDPP4DPP8DPP7
SCHEMBL4594210 0.88 DPP4 (0.66) PREPDPP4DPP8DPP7
SCHEMBL667337 0.87 DPP4 (0.50) PREPDPP4DPP8DPP7
SCHEMBL6828251 0.87 DPP4 (0.50) PREPDPP4DPP8DPP7
SCHEMBL667338 0.86 DPP4 (0.61) PREPDPP4DPP8DPP7
SCHEMBL4593424 0.86 DPP4 (0.61) PREPDPP4DPP8DPP7
SCHEMBL663069 0.85 DPP4 (0.61) PREPDPP4DPP8DPP7

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-20120045509-A1 MODIFIED RELEASE COMPOSITIONS FOR DPP-IV INHIBITORS LOEFFLER BERND MICHAEL (CH) 2012-02-23 US disclosed
EP-1441719-B1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS HOFFMANN LA ROCHE (CH) 2011-03-30 EP disclosed
US-7803819-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2010-09-28 US disclosed
US-7314884-B2 non-insulin dependent diabetes mellitus, and impaired glucose tolerance; dipeptidyl peptidase IV (DPP-IV) inhibitors eg (2S)-1-{[(1S)-2-(5-cyano-2-methyl-indol-1-yl)-1-methyl-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile HOFFMANN-LA ROCHE INC. (US) 2008-01-01 US disclosed
US-20070259925-A1 DPP IV INHIBITORS BOEHRINGER MARKUS 2007-11-08 US disclosed
US-20070098781-A1 Modified release compositions for DPP-IV inhibitors HOFFMANN-LA ROCHE INC. 2007-05-03 US disclosed
US-20050096348-A1 DPP IV inhibitors BOEHRINGER MARKUS (CH) 2005-05-05 US disclosed
US-6861440-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2005-03-01 US disclosed
EP-1441719-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2004-08-04 EP disclosed
US-20030130281-A1 DPP IV inhibitors HOFFMAN-LA ROCHE INC. 2003-07-10 US disclosed
WO-2003037327-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA-ROCHE AG (CH) 2003-05-08 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 (5 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-20070098781-A1 Modified release compositions for DPP-IV inhibitors DPP4, DPP3, DPP7 PREP 118/4885DPP4 1/4885NPC1 715/4885
US-20070259925-A1 DPP IV INHIBITORS DPP4, DPP3, DPP7 PREP 99/4885DPP4 1/4885NPC1 801/4885
US-20120045509-A1 MODIFIED RELEASE COMPOSITIONS FOR DPP-IV INHIBITORS DPP4, DPP3, DPP7 PREP 118/4885DPP4 1/4885NPC1 715/4885
US-20030130281-A1 DPP IV inhibitors DPP4, DPP3, DPP7 PREP 173/4885DPP4 1/4885NPC1 591/4885
US-20050096348-A1 DPP IV inhibitors DPP4, DPP3, DPP7 PREP 99/4885DPP4 1/4885NPC1 801/4885

“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.