SCHEMBL1436053

SCHEMBL1436053

CC(C)(N)CNc1nc2c(s1)CNCC2

nearest known ligand 0.34

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PDCD1 Q15116 5/20 0.34
CD274 Q9NZQ7 5/20 0.34
CHKA P35790 1/20 0.34
HDAC2 Q92769 1/20 0.33
BTK Q06187 1/20 0.32
ROCK2 O75116 1/20 0.32
ROCK1 Q13464 1/20 0.32
GCK P35557 1/20 0.31
OGA O60502 1/20 0.30

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
SCHEMBL9386326 0.82 HTR2A (0.37) PDCD1CD274CHKAHDAC2ROCK2
SCHEMBL330143 0.79 PDCD1 (0.36) PDCD1CD274CHKAHDAC2BTK
SCHEMBL6327273 0.79 CHKA (0.37) PDCD1CD274CHKAHDAC2BTK
SCHEMBL330155 0.71 TSHR (0.46) CHKAHDAC2ROCK2ROCK1GCK
SCHEMBL15544410 0.71 ALDH1A1 (0.38) PDCD1CD274CHKAHDAC2ROCK2
SCHEMBL3535533 0.71 CHKA (0.41) PDCD1CD274CHKAHDAC2ROCK2
SCHEMBL15012213 0.71 CHKA (0.45) CHKAHDAC2ROCK2ROCK1GCK
Hydrochloric Acid SCHEMBL23778519 0.70 CHKA (0.32) PDCD1CD274CHKAHDAC2ROCK2
SCHEMBL15240655 0.70 TSHR (0.49) CHKAHDAC2ROCK2ROCK1GCK
SCHEMBL2697488 0.70 PDCD1 (0.39) PDCD1CD274HDAC2OGA

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-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-20050096348-A1 DPP IV inhibitors BOEHRINGER MARKUS (CH) 2005-05-05 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
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 (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-20070259925-A1 DPP IV INHIBITORS DPP4, DPP3, DPP7 PDCD1 1830/4885CD274 2402/4885CHKA 2701/4885
US-20050096348-A1 DPP IV inhibitors DPP4, DPP3, DPP7 PDCD1 1830/4885CD274 2402/4885CHKA 2701/4885

“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.