SCHEMBL408678

SCHEMBL408678

CCN(CCC(=O)OC(C)(C)C)Cc1cccc(-c2noc(-c3ccc(-c4ccccc4F)c(COC)c3)n2)c1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 15/20 0.49
S1PR3 Q99500 3/20 0.49
NPC1 O15118 3/20 0.41
RAB9A P51151 3/20 0.41
MAOA P21397 1/20 0.38
BLVRB P30043 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38
HAVCR2 Q8TDQ0 1/20 0.35
TP53 P04637 1/20 0.34
MAPT P10636 1/20 0.34
NFKB1 P19838 1/20 0.34
NFKB2 Q00653 1/20 0.34
RELA Q04206 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL409196 0.92 S1PR1 (0.57) S1PR1S1PR3
SCHEMBL407021 0.91 S1PR1 (0.54) S1PR1S1PR3NPC1RAB9AMAOA
SCHEMBL409132 0.87 S1PR1 (0.52) S1PR1S1PR3NPC1RAB9AMAOA
SCHEMBL410892 0.86 S1PR1 (0.56) S1PR1S1PR3
SCHEMBL406634 0.85 S1PR1 (0.49) S1PR1S1PR3HDAC6
SCHEMBL406510 0.85 S1PR1 (0.49) S1PR1S1PR3NPC1RAB9AMAPT
SCHEMBL409406 0.82 S1PR1 (0.65) S1PR1S1PR3
SCHEMBL2772734 0.82 S1PR1 (0.51) S1PR1S1PR3NPC1RAB9AMAPT
SCHEMBL410144 0.82 S1PR1 (0.56) S1PR1S1PR3RAB9A
SCHEMBL409576 0.81 S1PR1 (0.57) S1PR1S1PR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2414341-B1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2017-09-13 EP disclosed
EP-2414342-B1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2017-05-31 EP disclosed
US-8815919-B2 Oxadiazole derivatives MERCK SERONO SA (CH) 2014-08-26 US disclosed
US-8802704-B2 Oxadiazole derivatives MERCK SERONO SA (CH) 2014-08-12 US disclosed
US-20120035226-A1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2012-02-09 US disclosed
EP-2414341-A2 OXADIAZOLE DERIVATIVES Merck Serono SA (CH) 2012-02-08 EP disclosed
EP-2414342-A1 OXADIAZOLE DERIVATIVES Merck Serono S.A. (CH) 2012-02-08 EP disclosed
US-20120022109-A1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2012-01-26 US disclosed
WO-2010115751-A2 OXADIAZOLE DERIVATIVES MERCK SERONO S.A. (CH) 2010-10-14 WO disclosed
WO-2010112461-A1 OXADIAZOLE DERIVATIVES MERCK SERONO S.A. (CH) 2010-10-07 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-20120022109-A1 OXADIAZOLE DERIVATIVES OXA1L, HLA-DRB1, SSB S1PR1 448/4885S1PR3 310/4885NPC1 3880/4885
US-20120035226-A1 OXADIAZOLE DERIVATIVES OXA1L, HLA-DRB1, SSB S1PR1 448/4885S1PR3 310/4885NPC1 3880/4885

“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.