SCHEMBL4557055

SCHEMBL4557055

Cc1cc(-c2csc([C@]3(C)CC(=O)N(C)C(=N)N3)c2)ccn1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 3/20 0.39
OTUD7B Q6GQQ9 2/20 0.35
CDC7 O00311 1/20 0.34
ROCK2 O75116 1/20 0.34
MAP4K4 O95819 1/20 0.34
CDK2 P24941 1/20 0.34
GSK3B P49841 1/20 0.34
CLK4 Q9HAZ1 1/20 0.34
MKNK2 Q9HBH9 1/20 0.34
IRAK4 Q9NWZ3 1/20 0.34
BUB1 O43683 1/20 0.32
MAPK1 P28482 5/20 0.31
CCNC P24863 2/20 0.31
CDK8 P49336 2/20 0.31
GRM2 Q14416 1/20 0.31
DYRK1A Q13627 2/20 0.31
CLK1 P49759 1/20 0.31
PDE4D Q08499 1/20 0.31
PDE3A Q14432 1/20 0.31
PDE10A Q9Y233 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
SCHEMBL7543598 0.88 BACE1 (0.38) BACE1ROCK2BUB1MAPK1
SCHEMBL8414776 0.86 BACE1 (0.38) BACE1
SCHEMBL4559929 0.85 BACE1 (0.37) BACE1
SCHEMBL4549195 0.85 BACE1 (0.41) BACE1
SCHEMBL7541964 0.84 BACE1 (0.43) BACE1CLK4
SCHEMBL8191277 0.83 BACE1 (0.41) BACE1
SCHEMBL7541228 0.82 BACE1 (0.39) BACE1
SCHEMBL13663877 0.82 BACE1 (0.36) BACE1GSK3BCLK4
SCHEMBL7605308 0.82 BACE1 (0.40) BACE1PDE4DPDE3APIK3CB
SCHEMBL13663873 0.82 BACE1 (0.36) BACE1PDE3ABRD4CREBBP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120232064-A1 ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2012-09-13 US disclosed
US-8168641-B2 Aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-01 US disclosed
US-20070287692-A1 ASPARTYL PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2007-12-13 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-20120232064-A1 ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, BACE1 BACE1 3/4885OTUD7B 3670/4885CDC7 2640/4885
US-20070287692-A1 ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, BACE1 BACE1 3/4885OTUD7B 3670/4885CDC7 2640/4885

“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.