SCHEMBL410797

SCHEMBL410797

COc1cc(C#N)ccc1CN(C)CC(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 2/20 0.41
ALDH1A1 P00352 6/20 0.40
SMN1; SMN2 Q16637 4/20 0.40
HTT P42858 3/20 0.40
POLB P06746 2/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
KDM4E B2RXH2 4/20 0.39
MTNR1A P48039 5/20 0.38
MTNR1B P49286 5/20 0.38
LMNA P02545 3/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
PYCR1 P32322 1/20 0.38

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
SCHEMBL27001732 0.91 ABCB1 (0.42) ABCB1ALDH1A1POLBKDM4EMTNR1A
SCHEMBL408930 0.86 ABCB1 (0.42) ABCB1HTTPOLBNPSR1
SCHEMBL408771 0.85 ABCB1 (0.41) ABCB1HTTPOLBNPSR1MTNR1A
SCHEMBL406404 0.85 ABCB1 (0.41) ABCB1HTTNPSR1MTNR1AMTNR1B
SCHEMBL403900 0.85 HTT (0.54) ABCB1ALDH1A1HTTPOLBNPSR1
SCHEMBL534838 0.84 ALDH1A1 (0.45) ALDH1A1SMN1; SMN2HTTPOLBMEN1
SCHEMBL405794 0.83 HTT (0.47) ABCB1HTTPOLBNPSR1
SCHEMBL2775844 0.83 ABCB1 (0.42) ABCB1HTTPOLBMEN1KMT2A
SCHEMBL410467 0.83 ABCB1 (0.40) ABCB1HTTPOLBNPSR1
SCHEMBL405751 0.83 ABCB1 (0.40) ABCB1ALDH1A1HTTNPSR1KDM4E

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 ABCB1 1198/4885ALDH1A1 510/4885SMN1; SMN2 599/4885
US-20120035226-A1 OXADIAZOLE DERIVATIVES OXA1L, HLA-DRB1, SSB ABCB1 1198/4885ALDH1A1 510/4885SMN1; SMN2 599/4885

“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.