SCHEMBL5036652

SCHEMBL5036652

CC(=O)C(=O)N(CCC#N)C(C)(C)C

nearest known ligand 0.33

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.33
MAPT P10636 1/20 0.33
HPGD P15428 1/20 0.33
CASP1 P29466 1/20 0.33
MLYCD O95822 2/20 0.32
NPC1 O15118 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31

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
SCHEMBL2815049 0.85 ALDH1A1 (0.32) ALDH1A1MAPTHPGDCASP1MLYCD
SCHEMBL3706142 0.80 ALDH1A1 (0.38) ALDH1A1MAPTHPGDCASP1MLYCD
SCHEMBL2815059 0.73 MLYCD (0.32) MLYCD
SCHEMBL2816345 0.73 MLYCD (0.32) MLYCD
SCHEMBL12258511 0.72 DPP4 (0.35) ALDH1A1MAPTCASP1MLYCDMEN1
SCHEMBL13174326 0.71 DPP4 (0.36) CASP1
SCHEMBL13174276 0.70
SCHEMBL1344184 0.66 ALDH1A1 (0.44) ALDH1A1MAPTHPGDCASP1MLYCD
SCHEMBL14104047 0.65 ALDH1A1 (0.37) ALDH1A1MAPT
SCHEMBL31616910 0.65 ALDH1A1 (0.37) ALDH1A1MAPTCASP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1556362-B1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2008-03-26 EP disclosed
US-7101871-B2 Beta-amino heterocyclic dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK & CO., INC. (US) 2006-09-05 US disclosed
EP-1556362-A4 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2006-08-23 EP disclosed
EP-1556362-A2 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES Merck & Co., Inc. (US) 2005-07-27 EP disclosed
US-20040254167-A1 Beta-amino heterocyclic dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME CORP. 2004-12-16 US disclosed
WO-2004037169-A2 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO., INC. (US) 2004-05-06 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 (1 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-20040254167-A1 Beta-amino heterocyclic dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes DPP4, DPP3, DPP7 ALDH1A1 793/4885MAPT 4079/4885HPGD 540/4885

“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.